ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate

C14H15ClN2O5 — CID 102353546

IUPACethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O5/c1-2-22-14(19)11-7-4-8-16(11)13(18)9-5-3-6-10(15)12(9)17(20)21/h3,5-6,11H,2,4,7-8H2,1H3/t11-/m0/s1
InChIKeyUMSPZVBZCQOOIN-NSHDSACASA-N
MW326.74 g/mol
LogP2.42
Rot. Bonds4

About ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 102353546) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID102353546
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Nameethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O5/c1-2-22-14(19)11-7-4-8-16(11)13(18)9-5-3-6-10(15)12(9)17(20)21/h3,5-6,11H,2,4,7-8H2,1H3/t11-/m0/s1
InChIKeyUMSPZVBZCQOOIN-NSHDSACASA-N
XLogP2.42
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate (CID 102353546) is ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is UMSPZVBZCQOOIN-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClN2O5/c1-2-22-14(19)11-7-4-8-16(11)13(18)9-5-3-6-10(15)12(9)17(20)21/h3,5-6,11H,2,4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 326.74 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 102353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).