tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate

C31H38ClFN2O6 — CID 59580345

IUPACtert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate
SMILESCOC1CCC(N(C[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H38ClFN2O6/c1-31(2,3)41-29(37)34(22-11-13-24(39-4)14-12-22)18-25(21-10-15-26(32)27(33)17-21)28(36)35-23(19-40-30(35)38)16-20-8-6-5-7-9-20/h5-10,15,17,22-25H,11-14,16,18-19H2,1-4H3/t22?,23-,24?,25-/m1/s1
InChIKeyJTAQHHUIHWBKIQ-RULIFZQXSA-N
MW589.10 g/mol
LogP6.35
Rot. Bonds8

About tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate

tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate (PubChem CID 59580345) has the molecular formula C31H38ClFN2O6 and a molecular weight of 589.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate
PubChem CID59580345
Molecular FormulaC31H38ClFN2O6
Molecular Weight589.10 g/mol
Exact Mass588.24
IUPAC Nametert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate
SMILESCOC1CCC(N(C[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H38ClFN2O6/c1-31(2,3)41-29(37)34(22-11-13-24(39-4)14-12-22)18-25(21-10-15-26(32)27(33)17-21)28(36)35-23(19-40-30(35)38)16-20-8-6-5-7-9-20/h5-10,15,17,22-25H,11-14,16,18-19H2,1-4H3/t22?,23-,24?,25-/m1/s1
InChIKeyJTAQHHUIHWBKIQ-RULIFZQXSA-N
XLogP6.35
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate with MolForge

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Related Compounds

(4R)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956973
(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134957330
(4R)-4-benzyl-3-{[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]carbonyl}-1,3-oxazolidin-2-one
CID 60031522
(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 59580352
(R)-4-benzyl-3-(2-(4-chloro-3-fluorophenyl)acetyl)oxazolidin-2-one
CID 59580359
4-Benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 68733394
[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
CID 68734385
[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
CID 68734387
(4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 68735656
tert-butyl 5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 68759219
(s)-Tert-butyl 5-((s)-2-((r)-4-benzyl-2-oxooxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 68759221
tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 68759224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate (CID 59580345) is tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate is COC1CCC(N(C[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate?
The InChIKey is JTAQHHUIHWBKIQ-RULIFZQXSA-N. The full InChI is InChI=1S/C31H38ClFN2O6/c1-31(2,3)41-29(37)34(22-11-13-24(39-4)14-12-22)18-25(21-10-15-26(32)27(33)17-21)28(36)35-23(19-40-30(35)38)16-20-8-6-5-7-9-20/h5-10,15,17,22-25H,11-14,16,18-19H2,1-4H3/t22?,23-,24?,25-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate?
tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate has a molecular weight of 589.10 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate is sourced from PubChem (CID 59580345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).