[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid

C27H30ClFN2O6 — CID 68734387

IUPAC[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
SMILESCOC1CCC(N(C[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)O)CC1
InChIInChI=1S/C27H30ClFN2O6/c1-36-21-10-8-19(9-11-21)30(26(33)34)15-22(18-7-12-23(28)24(29)14-18)25(32)31-20(16-37-27(31)35)13-17-5-3-2-4-6-17/h2-7,12,14,19-22H,8-11,13,15-16H2,1H3,(H,33,34)/t19?,20-,21?,22+/m1/s1
InChIKeyHQIOJNVRGQXKLY-JRRMTSHWSA-N
MW533.00 g/mol
LogP5.09
Rot. Bonds8

About [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid

[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid (PubChem CID 68734387) has the molecular formula C27H30ClFN2O6 and a molecular weight of 533.00 g/mol. Its IUPAC name is [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
PubChem CID68734387
Molecular FormulaC27H30ClFN2O6
Molecular Weight533.00 g/mol
Exact Mass532.18
IUPAC Name[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
SMILESCOC1CCC(N(C[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)O)CC1
InChIInChI=1S/C27H30ClFN2O6/c1-36-21-10-8-19(9-11-21)30(26(33)34)15-22(18-7-12-23(28)24(29)14-18)25(32)31-20(16-37-27(31)35)13-17-5-3-2-4-6-17/h2-7,12,14,19-22H,8-11,13,15-16H2,1H3,(H,33,34)/t19?,20-,21?,22+/m1/s1
InChIKeyHQIOJNVRGQXKLY-JRRMTSHWSA-N
XLogP5.09
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?
The IUPAC name of [(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) is [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid.
What is the SMILES notation for [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?
The canonical SMILES for [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid is COC1CCC(N(C[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)O)CC1.
What is the InChIKey of [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?
The InChIKey is HQIOJNVRGQXKLY-JRRMTSHWSA-N. The full InChI is InChI=1S/C27H30ClFN2O6/c1-36-21-10-8-19(9-11-21)30(26(33)34)15-22(18-7-12-23(28)24(29)14-18)25(32)31-20(16-37-27(31)35)13-17-5-3-2-4-6-17/h2-7,12,14,19-22H,8-11,13,15-16H2,1H3,(H,33,34)/t19?,20-,21?,22+/m1/s1.
What are the key properties of [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?
[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid has a molecular weight of 533.00 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid is sourced from PubChem (CID 68734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).