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

C13H16ClNO2 — CID 129452952

IUPACethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)11-6-7-15-12(11)9-4-3-5-10(14)8-9/h3-5,8,11-12,15H,2,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyGWHBQUVPHPDSTR-NEPJUHHUSA-N
MW253.73 g/mol
LogP2.55
Rot. Bonds3

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

ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 129452952) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
PubChem CID129452952
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)11-6-7-15-12(11)9-4-3-5-10(14)8-9/h3-5,8,11-12,15H,2,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyGWHBQUVPHPDSTR-NEPJUHHUSA-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 2-(3-fluorophenyl)piperidine-3-carboxylate
CID 83855538
ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452981
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
2-[(2S,3R)-2-(3-chlorophenyl)pyrrolidin-3-yl]acetic acid
CID 96591784
ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
CID 170693953
cis-ethyl (1R,2S)-2-(3-chlorobenzoyl)cyclopentane-1-carboxylate
CID 102328441
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate (CID 129452952) is ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN[C@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is GWHBQUVPHPDSTR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-13(16)11-6-7-15-12(11)9-4-3-5-10(14)8-9/h3-5,8,11-12,15H,2,6-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate?
ethyl (2R,3R)-2-(3-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-(3-chlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129452952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).