tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane

C60H77ClN8O19S — CID 158211808

IUPACtert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.CC(C)(C)OC(=O)NC[C@H](O)CCl.CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.O=C(Nc1ccc(N2CCOCC2=O)cc1)Oc1ccc([N+](=O)[O-])cc1.S
InChIInChI=1S/C20H26N2O6.C17H15N3O6.C15H18N2O4.C8H16ClNO3.H2S/c1-20(2,3)28-18(24)9-8-16-12-22(19(25)27-16)15-6-4-14(5-7-15)21-10-11-26-13-17(21)23;21-16-11-25-10-9-19(16)13-3-1-12(2-4-13)18-17(22)26-15-7-5-14(6-8-15)20(23)24;1-2-13-9-17(15(19)21-13)12-5-3-11(4-6-12)16-7-8-20-10-14(16)18;1-8(2,3)13-7(12)10-5-6(11)4-9;/h4-7,16H,8-13H2,1-3H3;1-8H,9-11H2,(H,18,22);3-6,13H,2,7-10H2,1H3;6,11H,4-5H2,1-3H3,(H,10,12);1H2/t16-;;13-;6-;/m0.01./s1
InChIKeyGCEBIRKRBPHRJW-FJPMFQGJSA-N
MW1281.83 g/mol
LogP8.07
Rot. Bonds15

About tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane

tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane (PubChem CID 158211808) has the molecular formula C60H77ClN8O19S and a molecular weight of 1281.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane
PubChem CID158211808
Molecular FormulaC60H77ClN8O19S
Molecular Weight1281.83 g/mol
Exact Mass1280.47
IUPAC Nametert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.CC(C)(C)OC(=O)NC[C@H](O)CCl.CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.O=C(Nc1ccc(N2CCOCC2=O)cc1)Oc1ccc([N+](=O)[O-])cc1.S
InChIInChI=1S/C20H26N2O6.C17H15N3O6.C15H18N2O4.C8H16ClNO3.H2S/c1-20(2,3)28-18(24)9-8-16-12-22(19(25)27-16)15-6-4-14(5-7-15)21-10-11-26-13-17(21)23;21-16-11-25-10-9-19(16)13-3-1-12(2-4-13)18-17(22)26-15-7-5-14(6-8-15)20(23)24;1-2-13-9-17(15(19)21-13)12-5-3-11(4-6-12)16-7-8-20-10-14(16)18;1-8(2,3)13-7(12)10-5-6(11)4-9;/h4-7,16H,8-13H2,1-3H3;1-8H,9-11H2,(H,18,22);3-6,13H,2,7-10H2,1H3;6,11H,4-5H2,1-3H3,(H,10,12);1H2/t16-;;13-;6-;/m0.01./s1
InChIKeyGCEBIRKRBPHRJW-FJPMFQGJSA-N
XLogP8.07
TPSA314.03 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.83
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl] butanoate;[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl butanoate
CID 159322893
4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 11405654
1-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-nitrophenyl)urea
CID 73355575
4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
2-[(2S)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 162184019
tert-butyl N-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 69256652
tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
CID 162384002
tert-butyl N-[2-[(5S)-3-(4-amino-3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 139751877
4-[4-[(5R)-5-(bromomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 89158708
4-[4-[5-(bromomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 72946753
tert-butyl N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]carbamate
CID 35014792
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane (CID 158211808) is tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane is CC(C)(C)OC(=O)CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.CC(C)(C)OC(=O)NC[C@H](O)CCl.CC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.O=C(Nc1ccc(N2CCOCC2=O)cc1)Oc1ccc([N+](=O)[O-])cc1.S.
What is the InChIKey of tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane?
The InChIKey is GCEBIRKRBPHRJW-FJPMFQGJSA-N. The full InChI is InChI=1S/C20H26N2O6.C17H15N3O6.C15H18N2O4.C8H16ClNO3.H2S/c1-20(2,3)28-18(24)9-8-16-12-22(19(25)27-16)15-6-4-14(5-7-15)21-10-11-26-13-17(21)23;21-16-11-25-10-9-19(16)13-3-1-12(2-4-13)18-17(22)26-15-7-5-14(6-8-15)20(23)24;1-2-13-9-17(15(19)21-13)12-5-3-11(4-6-12)16-7-8-20-10-14(16)18;1-8(2,3)13-7(12)10-5-6(11)4-9;/h4-7,16H,8-13H2,1-3H3;1-8H,9-11H2,(H,18,22);3-6,13H,2,7-10H2,1H3;6,11H,4-5H2,1-3H3,(H,10,12);1H2/t16-;;13-;6-;/m0.01./s1.
What are the key properties of tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane?
tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane has a molecular weight of 1281.83 g/mol, XLogP of 8.07, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-chloro-2-hydroxypropyl]carbamate;tert-butyl 3-[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate;4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(4-nitrophenyl) N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate;sulfane is sourced from PubChem (CID 158211808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).