2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid

C18H23N3O5 — CID 135090319

IUPAC2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(c2nc3cc(C(=O)O)ccc3n2C)CC[C@@H]1O
InChIInChI=1S/C18H23N3O5/c1-3-7-18(16(25)26)10-21(8-6-14(18)22)17-19-12-9-11(15(23)24)4-5-13(12)20(17)2/h4-5,9,14,22H,3,6-8,10H2,1-2H3,(H,23,24)(H,25,26)/t14-,18-/m0/s1
InChIKeyNCJVZRSEQXROQD-KSSFIOAISA-N
MW361.40 g/mol
LogP1.71
Rot. Bonds5

About 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid

2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 135090319) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID135090319
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(c2nc3cc(C(=O)O)ccc3n2C)CC[C@@H]1O
InChIInChI=1S/C18H23N3O5/c1-3-7-18(16(25)26)10-21(8-6-14(18)22)17-19-12-9-11(15(23)24)4-5-13(12)20(17)2/h4-5,9,14,22H,3,6-8,10H2,1-2H3,(H,23,24)(H,25,26)/t14-,18-/m0/s1
InChIKeyNCJVZRSEQXROQD-KSSFIOAISA-N
XLogP1.71
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid (CID 135090319) is 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid is CCC[C@]1(C(=O)O)CN(c2nc3cc(C(=O)O)ccc3n2C)CC[C@@H]1O.
What is the InChIKey of 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is NCJVZRSEQXROQD-KSSFIOAISA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-7-18(16(25)26)10-21(8-6-14(18)22)17-19-12-9-11(15(23)24)4-5-13(12)20(17)2/h4-5,9,14,22H,3,6-8,10H2,1-2H3,(H,23,24)(H,25,26)/t14-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 135090319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).