ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate

C13H16ClNO2 — CID 129452981

IUPACethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@H]1c1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)10-7-8-15-12(10)9-5-3-4-6-11(9)14/h3-6,10,12,15H,2,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyINRVMGBUEDMVTR-PWSUYJOCSA-N
MW253.73 g/mol
LogP2.55
Rot. Bonds3

About ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate

ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 129452981) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate
PubChem CID129452981
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@H]1c1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)10-7-8-15-12(10)9-5-3-4-6-11(9)14/h3-6,10,12,15H,2,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyINRVMGBUEDMVTR-PWSUYJOCSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate
CID 14835578
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate
CID 59479423
ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123599
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate (CID 129452981) is ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is INRVMGBUEDMVTR-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-13(16)10-7-8-15-12(10)9-5-3-4-6-11(9)14/h3-6,10,12,15H,2,7-8H2,1H3/t10-,12+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate?
ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129452981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).