[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate

C18H26N2O3 — CID 95309429

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate
SMILESC[C@H](OC(=O)[C@@H](C)N1CCC(Cc2ccccc2)CC1)C(N)=O
InChIInChI=1S/C18H26N2O3/c1-13(18(22)23-14(2)17(19)21)20-10-8-16(9-11-20)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H2,19,21)/t13-,14+/m1/s1
InChIKeyDHABUMHJNIKZKT-KGLIPLIRSA-N
MW318.42 g/mol
LogP1.75
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate

[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate (PubChem CID 95309429) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate
PubChem CID95309429
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate
SMILESC[C@H](OC(=O)[C@@H](C)N1CCC(Cc2ccccc2)CC1)C(N)=O
InChIInChI=1S/C18H26N2O3/c1-13(18(22)23-14(2)17(19)21)20-10-8-16(9-11-20)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H2,19,21)/t13-,14+/m1/s1
InChIKeyDHABUMHJNIKZKT-KGLIPLIRSA-N
XLogP1.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091693
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide
CID 123659558
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate (CID 95309429) is [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate is C[C@H](OC(=O)[C@@H](C)N1CCC(Cc2ccccc2)CC1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate?
The InChIKey is DHABUMHJNIKZKT-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(18(22)23-14(2)17(19)21)20-10-8-16(9-11-20)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H2,19,21)/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate?
[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate has a molecular weight of 318.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate is sourced from PubChem (CID 95309429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).