[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C20H26N2O7S — CID 51486198

IUPAC[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O7S/c1-14-17(8-5-9-18(14)22(25)26)20(24)29-12-19(23)21(15-6-3-2-4-7-15)16-10-11-30(27,28)13-16/h5,8-9,15-16H,2-4,6-7,10-13H2,1H3/t16-/m1/s1
InChIKeyBFFWIAWMMUHDKA-MRXNPFEDSA-N
MW438.50 g/mol
LogP2.41
Rot. Bonds6

About [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 51486198) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID51486198
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O7S/c1-14-17(8-5-9-18(14)22(25)26)20(24)29-12-19(23)21(15-6-3-2-4-7-15)16-10-11-30(27,28)13-16/h5,8-9,15-16H,2-4,6-7,10-13H2,1H3/t16-/m1/s1
InChIKeyBFFWIAWMMUHDKA-MRXNPFEDSA-N
XLogP2.41
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.41
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 [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 55318945
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7701406
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 51486198) is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is BFFWIAWMMUHDKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-14-17(8-5-9-18(14)22(25)26)20(24)29-12-19(23)21(15-6-3-2-4-7-15)16-10-11-30(27,28)13-16/h5,8-9,15-16H,2-4,6-7,10-13H2,1H3/t16-/m1/s1.
What are the key properties of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 438.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 51486198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).