(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide

C16H22BrN3O2 — CID 9305169

IUPAC(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)CN1CCC[C@H](C(N)=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O2/c1-11(12-4-6-14(17)7-5-12)19-15(21)10-20-8-2-3-13(9-20)16(18)22/h4-7,11,13H,2-3,8-10H2,1H3,(H2,18,22)(H,19,21)/t11-,13+/m1/s1
InChIKeyZXIUROISJDDVFK-YPMHNXCESA-N
MW368.28 g/mol
LogP1.82
Rot. Bonds5

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

(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 9305169) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID9305169
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)CN1CCC[C@H](C(N)=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O2/c1-11(12-4-6-14(17)7-5-12)19-15(21)10-20-8-2-3-13(9-20)16(18)22/h4-7,11,13H,2-3,8-10H2,1H3,(H2,18,22)(H,19,21)/t11-,13+/m1/s1
InChIKeyZXIUROISJDDVFK-YPMHNXCESA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
CID 119925580
(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
(3S)-1-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl]piperidine-3-carboxamide
CID 9304747
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
ethyl 1-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 51170825
1-[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557005
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 60916302
(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8546978
1-[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 9443034
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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide (CID 9305169) is (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide is C[C@@H](NC(=O)CN1CCC[C@H](C(N)=O)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is ZXIUROISJDDVFK-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-11(12-4-6-14(17)7-5-12)19-15(21)10-20-8-2-3-13(9-20)16(18)22/h4-7,11,13H,2-3,8-10H2,1H3,(H2,18,22)(H,19,21)/t11-,13+/m1/s1.
What are the key properties of (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 368.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 9305169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).