(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one

C25H28N2O7 — CID 134985435

IUPAC(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H](CC(=O)N2C(=O)OC[C@H]2c2ccccc2)C[N+](=O)[O-])cc1OC1CCCC1
InChIInChI=1S/C25H28N2O7/c1-32-22-12-11-18(13-23(22)34-20-9-5-6-10-20)19(15-26(30)31)14-24(28)27-21(16-33-25(27)29)17-7-3-2-4-8-17/h2-4,7-8,11-13,19-21H,5-6,9-10,14-16H2,1H3/t19-,21-/m0/s1
InChIKeyCNNSXOKOVXJVFY-FPOVZHCZSA-N
MW468.51 g/mol
LogP4.49
Rot. Bonds9

About (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134985435) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134985435
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H](CC(=O)N2C(=O)OC[C@H]2c2ccccc2)C[N+](=O)[O-])cc1OC1CCCC1
InChIInChI=1S/C25H28N2O7/c1-32-22-12-11-18(13-23(22)34-20-9-5-6-10-20)19(15-26(30)31)14-24(28)27-21(16-33-25(27)29)17-7-3-2-4-8-17/h2-4,7-8,11-13,19-21H,5-6,9-10,14-16H2,1H3/t19-,21-/m0/s1
InChIKeyCNNSXOKOVXJVFY-FPOVZHCZSA-N
XLogP4.49
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
CID 24741046
(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
CID 71619339
(4S)-3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71776304
(4S)-3-[(3S)-3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 97102609
(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
CID 57065946
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
CID 172684709
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118374214
(4R)-3-[(3S)-3-(4-fluorophenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59063674
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
(4S)-3-[(3R)-4-methyl-3-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 163564616

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 134985435) is (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one is COc1ccc([C@@H](CC(=O)N2C(=O)OC[C@H]2c2ccccc2)C[N+](=O)[O-])cc1OC1CCCC1.
What is the InChIKey of (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is CNNSXOKOVXJVFY-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-32-22-12-11-18(13-23(22)34-20-9-5-6-10-20)19(15-26(30)31)14-24(28)27-21(16-33-25(27)29)17-7-3-2-4-8-17/h2-4,7-8,11-13,19-21H,5-6,9-10,14-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 468.51 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134985435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).