4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid

C14H21N3O3 — CID 126451472

IUPAC4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESCc1nccn1C[C@@H]1CCCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C14H21N3O3/c1-11-15-6-8-16(11)9-12-3-2-7-17(10-12)13(18)4-5-14(19)20/h6,8,12H,2-5,7,9-10H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyDELJKCPUYJWWBQ-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.29
Rot. Bonds5

About 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid

4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 126451472) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID126451472
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESCc1nccn1C[C@@H]1CCCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C14H21N3O3/c1-11-15-6-8-16(11)9-12-3-2-7-17(10-12)13(18)4-5-14(19)20/h6,8,12H,2-5,7,9-10H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyDELJKCPUYJWWBQ-LBPRGKRZSA-N
XLogP1.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 96571291
1-(4-benzylpiperazin-1-yl)-3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]propan-1-one
CID 45184157
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694
(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde
CID 142002069
N-benzyl-1-[2-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 92635435
[5-(methoxymethyl)furan-2-yl]-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 96580607
[4-(3-hydroxy-3-methylbutyl)phenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56909287
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
2-(2-methylimidazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 125016000
2-(2-methylimidazol-1-yl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 127246352
2-(2-methylimidazol-1-yl)-1-[(3R)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 125010475
(3R)-3-[(2-methylimidazol-1-yl)methyl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carboxamide
CID 126449506

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid (CID 126451472) is 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid is Cc1nccn1C[C@@H]1CCCN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DELJKCPUYJWWBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-15-6-8-16(11)9-12-3-2-7-17(10-12)13(18)4-5-14(19)20/h6,8,12H,2-5,7,9-10H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid?
4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 126451472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).