2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid

C17H26N2O2 — CID 66567287

IUPAC2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
SMILESCC(C)N(Cc1ccccc1)[C@H]1CCCN(CC(=O)O)C1
InChIInChI=1S/C17H26N2O2/c1-14(2)19(11-15-7-4-3-5-8-15)16-9-6-10-18(12-16)13-17(20)21/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyWGXNXFRQZHINPE-INIZCTEOSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds6

About 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid

2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid (PubChem CID 66567287) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
PubChem CID66567287
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
SMILESCC(C)N(Cc1ccccc1)[C@H]1CCCN(CC(=O)O)C1
InChIInChI=1S/C17H26N2O2/c1-14(2)19(11-15-7-4-3-5-8-15)16-9-6-10-18(12-16)13-17(20)21/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyWGXNXFRQZHINPE-INIZCTEOSA-N
XLogP2.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-[benzyl(ethyl)amino]piperidin-1-yl]acetic acid
CID 66567272
(3R)-1-(2-aminoethyl)-N-benzyl-N-propan-2-ylpiperidin-3-amine
CID 66567022
2-amino-1-[(3R)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]ethanone
CID 66567137
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
CID 66567241
2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 121226156
2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 66567233
N'-[(3S)-1-benzylpiperidin-3-yl]-N'-propan-2-ylethane-1,2-diamine
CID 66565104
2-[(2R)-2-[[benzyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554342
N-benzyl-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 108997429

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid (CID 66567287) is 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid is CC(C)N(Cc1ccccc1)[C@H]1CCCN(CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
The InChIKey is WGXNXFRQZHINPE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)19(11-15-7-4-3-5-8-15)16-9-6-10-18(12-16)13-17(20)21/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid has a molecular weight of 290.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).