2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid

C17H21N3O3 — CID 124985657

IUPAC2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
SMILESCCn1cnc2cc(C(=O)N3CCC[C@@H](CC(=O)O)C3)ccc21
InChIInChI=1S/C17H21N3O3/c1-2-19-11-18-14-9-13(5-6-15(14)19)17(23)20-7-3-4-12(10-20)8-16(21)22/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyNTEBMOAGEIUKSH-LBPRGKRZSA-N
MW315.37 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid

2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid (PubChem CID 124985657) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
PubChem CID124985657
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
SMILESCCn1cnc2cc(C(=O)N3CCC[C@@H](CC(=O)O)C3)ccc21
InChIInChI=1S/C17H21N3O3/c1-2-19-11-18-14-9-13(5-6-15(14)19)17(23)20-7-3-4-12(10-20)8-16(21)22/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyNTEBMOAGEIUKSH-LBPRGKRZSA-N
XLogP2.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]-N-(oxan-4-ylmethyl)acetamide
CID 124943780
2-[(3R)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
CID 124960963
2-[(3R)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 125010912
(2R)-4-(1-ethylbenzimidazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124953688
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
[3-(aminomethyl)piperidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 75469363
N-(1-ethylbenzimidazol-5-yl)-2-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]acetamide
CID 124979019
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994
3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124698579
4-(3-ethylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700662
1-(3-cyclopentylpropyl)benzimidazole-5-carboxylic acid
CID 106003508

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid (CID 124985657) is 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid is CCn1cnc2cc(C(=O)N3CCC[C@@H](CC(=O)O)C3)ccc21.
What is the InChIKey of 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid?
The InChIKey is NTEBMOAGEIUKSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-19-11-18-14-9-13(5-6-15(14)19)17(23)20-7-3-4-12(10-20)8-16(21)22/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid?
2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 124985657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).