ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

C14H16ClNO3 — CID 71431618

IUPACethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)12-8-5-9-16(12)13(17)10-6-3-4-7-11(10)15/h3-4,6-7,12H,2,5,8-9H2,1H3/t12-/m0/s1
InChIKeyBLSALMWZIDFLLY-LBPRGKRZSA-N
MW281.74 g/mol
LogP2.51
Rot. Bonds3

About ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 71431618) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID71431618
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)12-8-5-9-16(12)13(17)10-6-3-4-7-11(10)15/h3-4,6-7,12H,2,5,8-9H2,1H3/t12-/m0/s1
InChIKeyBLSALMWZIDFLLY-LBPRGKRZSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-(2,5-dichloropyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 114918292
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 71431618) is ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is BLSALMWZIDFLLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-19-14(18)12-8-5-9-16(12)13(17)10-6-3-4-7-11(10)15/h3-4,6-7,12H,2,5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71431618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).