tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C34H50F2N4O9 — CID 158637977

IUPACtert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.CNC(=O)c1ccc(CC(CO)NC(=O)OC(C)(C)C)cc1F.CNC(=O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1F
InChIInChI=1S/C17H23FN2O5.C16H23FN2O4.CH4/c1-17(2,3)25-16(23)20-13(15(22)24-5)9-10-6-7-11(12(18)8-10)14(21)19-4;1-16(2,3)23-15(22)19-11(9-20)7-10-5-6-12(13(17)8-10)14(21)18-4;/h6-8,13H,9H2,1-5H3,(H,19,21)(H,20,23);5-6,8,11,20H,7,9H2,1-4H3,(H,18,21)(H,19,22);1H4
InChIKeyHZZXFURZSPCTQU-UHFFFAOYSA-N
MW696.79 g/mol
LogP4.04
Rot. Bonds10

About tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 158637977) has the molecular formula C34H50F2N4O9 and a molecular weight of 696.79 g/mol. Its IUPAC name is tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID158637977
Molecular FormulaC34H50F2N4O9
Molecular Weight696.79 g/mol
Exact Mass696.35
IUPAC Nametert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.CNC(=O)c1ccc(CC(CO)NC(=O)OC(C)(C)C)cc1F.CNC(=O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1F
InChIInChI=1S/C17H23FN2O5.C16H23FN2O4.CH4/c1-17(2,3)25-16(23)20-13(15(22)24-5)9-10-6-7-11(12(18)8-10)14(21)19-4;1-16(2,3)23-15(22)19-11(9-20)7-10-5-6-12(13(17)8-10)14(21)18-4;/h6-8,13H,9H2,1-5H3,(H,19,21)(H,20,23);5-6,8,11,20H,7,9H2,1-4H3,(H,18,21)(H,19,22);1H4
InChIKeyHZZXFURZSPCTQU-UHFFFAOYSA-N
XLogP4.04
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.79
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159813720
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene
CID 159713397
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824737
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 158637977) is tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C.CNC(=O)c1ccc(CC(CO)NC(=O)OC(C)(C)C)cc1F.CNC(=O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1F.
What is the InChIKey of tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HZZXFURZSPCTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5.C16H23FN2O4.CH4/c1-17(2,3)25-16(23)20-13(15(22)24-5)9-10-6-7-11(12(18)8-10)14(21)19-4;1-16(2,3)23-15(22)19-11(9-20)7-10-5-6-12(13(17)8-10)14(21)18-4;/h6-8,13H,9H2,1-5H3,(H,19,21)(H,20,23);5-6,8,11,20H,7,9H2,1-4H3,(H,18,21)(H,19,22);1H4.
What are the key properties of tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 696.79 g/mol, XLogP of 4.04, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 158637977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).