[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C16H17ClN2O7S — CID 7697367

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O7S/c17-10-1-4-13(14(7-10)19(22)23)16(21)26-8-15(20)18(11-2-3-11)12-5-6-27(24,25)9-12/h1,4,7,11-12H,2-3,5-6,8-9H2/t12-/m1/s1
InChIKeyVPQPGEUVPIYWID-GFCCVEGCSA-N
MW416.84 g/mol
LogP1.58
Rot. Bonds6

About [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 7697367) has the molecular formula C16H17ClN2O7S and a molecular weight of 416.84 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID7697367
Molecular FormulaC16H17ClN2O7S
Molecular Weight416.84 g/mol
Exact Mass416.04
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O7S/c17-10-1-4-13(14(7-10)19(22)23)16(21)26-8-15(20)18(11-2-3-11)12-5-6-27(24,25)9-12/h1,4,7,11-12H,2-3,5-6,8-9H2/t12-/m1/s1
InChIKeyVPQPGEUVPIYWID-GFCCVEGCSA-N
XLogP1.58
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 51.58
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-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[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] 2-methyl-3-nitrobenzoate
CID 51486198
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18284288
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 112795894

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 7697367) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is VPQPGEUVPIYWID-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2O7S/c17-10-1-4-13(14(7-10)19(22)23)16(21)26-8-15(20)18(11-2-3-11)12-5-6-27(24,25)9-12/h1,4,7,11-12H,2-3,5-6,8-9H2/t12-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 416.84 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7697367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).