ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate

C14H18BrNO2 — CID 20786311

IUPACethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C14H18BrNO2/c1-2-18-13(17)14(8-3-9-16-14)10-11-4-6-12(15)7-5-11/h4-7,16H,2-3,8-10H2,1H3
InChIKeyRFSHACQNFSSDEB-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate

ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 20786311) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID20786311
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C14H18BrNO2/c1-2-18-13(17)14(8-3-9-16-14)10-11-4-6-12(15)7-5-11/h4-7,16H,2-3,8-10H2,1H3
InChIKeyRFSHACQNFSSDEB-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
CID 83071204
[2-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-cyclopropylmethanone
CID 69196257
ethyl 2-[(3-methoxyphenyl)methyl]piperidine-2-carboxylate;hydrochloride
CID 112758018
ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 163719937
(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 25030154
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
CID 116929677
(2-benzylpyrrolidin-2-yl)-phenylmethanone
CID 594890
[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 59676729
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate
CID 10755015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate (CID 20786311) is ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1(Cc2ccc(Br)cc2)CCCN1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is RFSHACQNFSSDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-18-13(17)14(8-3-9-16-14)10-11-4-6-12(15)7-5-11/h4-7,16H,2-3,8-10H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20786311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).