[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate

C18H22N2O7S — CID 9412155

IUPAC[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O7S/c21-17(11-27-18(22)15-7-3-4-8-16(15)20(23)24)19(13-5-1-2-6-13)14-9-10-28(25,26)12-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t14-/m0/s1
InChIKeyONJWQNVPNZKKQG-AWEZNQCLSA-N
MW410.45 g/mol
LogP1.71
Rot. Bonds6

About [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 9412155) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID9412155
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O7S/c21-17(11-27-18(22)15-7-3-4-8-16(15)20(23)24)19(13-5-1-2-6-13)14-9-10-28(25,26)12-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t14-/m0/s1
InChIKeyONJWQNVPNZKKQG-AWEZNQCLSA-N
XLogP1.71
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.71
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'}

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Related Compounds

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 55318945
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate (CID 9412155) is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is ONJWQNVPNZKKQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O7S/c21-17(11-27-18(22)15-7-3-4-8-16(15)20(23)24)19(13-5-1-2-6-13)14-9-10-28(25,26)12-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t14-/m0/s1.
What are the key properties of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 410.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 9412155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).