methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate

C13H16BrNO2 — CID 94335018

IUPACmethyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12-7-4-8-15(12)9-10-5-2-3-6-11(10)14/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m0/s1
InChIKeyFNVPJBSRKWFZAT-LBPRGKRZSA-N
MW298.18 g/mol
LogP2.59
Rot. Bonds3

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

methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 94335018) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID94335018
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12-7-4-8-15(12)9-10-5-2-3-6-11(10)14/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m0/s1
InChIKeyFNVPJBSRKWFZAT-LBPRGKRZSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate (CID 94335018) is methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccccc1Br.
What is the InChIKey of methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is FNVPJBSRKWFZAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13(16)12-7-4-8-15(12)9-10-5-2-3-6-11(10)14/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 94335018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).