1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C14H17BrN2O3 — CID 122011943

IUPAC1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O3/c1-9(10-2-4-12(15)5-3-10)16-14(20)17-7-6-11(8-17)13(18)19/h2-5,9,11H,6-8H2,1H3,(H,16,20)(H,18,19)/t9-,11?/m0/s1
InChIKeyZQHXXYREMCSRKY-FTNKSUMCSA-N
MW341.21 g/mol
LogP2.63
Rot. Bonds3

About 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011943) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011943
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O3/c1-9(10-2-4-12(15)5-3-10)16-14(20)17-7-6-11(8-17)13(18)19/h2-5,9,11H,6-8H2,1H3,(H,16,20)(H,18,19)/t9-,11?/m0/s1
InChIKeyZQHXXYREMCSRKY-FTNKSUMCSA-N
XLogP2.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122011951
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
N-[(1R)-1-(4-bromophenyl)ethyl]-4-cyanopiperidine-1-carboxamide
CID 95154756
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004339
1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000526
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122011943) is 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is C[C@H](NC(=O)N1CCC(C(=O)O)C1)c1ccc(Br)cc1.
What is the InChIKey of 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZQHXXYREMCSRKY-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(10-2-4-12(15)5-3-10)16-14(20)17-7-6-11(8-17)13(18)19/h2-5,9,11H,6-8H2,1H3,(H,16,20)(H,18,19)/t9-,11?/m0/s1.
What are the key properties of 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).