tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate

C21H34N2O6 — CID 101156410

IUPACtert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate
SMILESC=CC[C@H](C(=O)N1C(=O)OC[C@H]1C(C)C)[C@H](O)[C@@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O6/c1-8-10-14(18(25)23-16(13(3)4)12-28-20(23)27)17(24)15(11-9-2)22-19(26)29-21(5,6)7/h8-9,13-17,24H,1-2,10-12H2,3-7H3,(H,22,26)/t14-,15+,16-,17-/m0/s1
InChIKeyJXNIGFCKPYMZAP-YVSFHVDLSA-N
MW410.51 g/mol
LogP3.01
Rot. Bonds9

About tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate

tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate (PubChem CID 101156410) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate
PubChem CID101156410
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Nametert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate
SMILESC=CC[C@H](C(=O)N1C(=O)OC[C@H]1C(C)C)[C@H](O)[C@@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O6/c1-8-10-14(18(25)23-16(13(3)4)12-28-20(23)27)17(24)15(11-9-2)22-19(26)29-21(5,6)7/h8-9,13-17,24H,1-2,10-12H2,3-7H3,(H,22,26)/t14-,15+,16-,17-/m0/s1
InChIKeyJXNIGFCKPYMZAP-YVSFHVDLSA-N
XLogP3.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,4R,5R)-4-hydroxy-5-methyl-6-oxo-6-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-(4-phenylmethoxyphenyl)hexan-3-yl]carbamate
CID 155088673
benzyl N-[4-[(2S,3S,4S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentyl]phenyl]carbamate
CID 90338250
tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate
CID 89244757
tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate
CID 90087804
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 70250198
tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
tert-butyl (2S)-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
CID 124638547
tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
CID 124638549
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate (CID 101156410) is tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate is C=CC[C@H](C(=O)N1C(=O)OC[C@H]1C(C)C)[C@H](O)[C@@H](CC=C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate?
The InChIKey is JXNIGFCKPYMZAP-YVSFHVDLSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-8-10-14(18(25)23-16(13(3)4)12-28-20(23)27)17(24)15(11-9-2)22-19(26)29-21(5,6)7/h8-9,13-17,24H,1-2,10-12H2,3-7H3,(H,22,26)/t14-,15+,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate?
tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate is sourced from PubChem (CID 101156410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).