(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid

C16H21BrN2O3 — CID 124693934

IUPAC(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)CN1CCC[C@@H](C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3/c1-11(12-4-6-14(17)7-5-12)18-15(20)10-19-8-2-3-13(9-19)16(21)22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t11-,13-/m1/s1
InChIKeyOMKFKEWNSPJPBH-DGCLKSJQSA-N
MW369.26 g/mol
LogP2.42
Rot. Bonds5

About (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 124693934) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID124693934
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)CN1CCC[C@@H](C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3/c1-11(12-4-6-14(17)7-5-12)18-15(20)10-19-8-2-3-13(9-19)16(21)22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t11-,13-/m1/s1
InChIKeyOMKFKEWNSPJPBH-DGCLKSJQSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9305169
(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 125147582
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
CID 119925580
(3S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 39247341
1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 43385895
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 60916302
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 154845582
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid (CID 124693934) is (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid is C[C@@H](NC(=O)CN1CCC[C@@H](C(=O)O)C1)c1ccc(Br)cc1.
What is the InChIKey of (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is OMKFKEWNSPJPBH-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-11(12-4-6-14(17)7-5-12)18-15(20)10-19-8-2-3-13(9-19)16(21)22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).