methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate

C13H16ClNO2 — CID 40514705

IUPACmethyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)12-3-2-8-15(12)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyQXTAWQFNFXOHOO-LBPRGKRZSA-N
MW253.73 g/mol
LogP2.48
Rot. Bonds3

About methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 40514705) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID40514705
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)12-3-2-8-15(12)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyQXTAWQFNFXOHOO-LBPRGKRZSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate (CID 40514705) is methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is QXTAWQFNFXOHOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13(16)12-3-2-8-15(12)9-10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 40514705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).