(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid

C19H25N3O5 — CID 157015807

IUPAC(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)CCn2c(=O)[nH]c3ccccc32)C[C@@H]1O
InChIInChI=1S/C19H25N3O5/c1-2-8-19(17(25)26)9-11-21(12-15(19)23)16(24)7-10-22-14-6-4-3-5-13(14)20-18(22)27/h3-6,15,23H,2,7-12H2,1H3,(H,20,27)(H,25,26)/t15-,19-/m0/s1
InChIKeyOSRZQGFCKNBARG-KXBFYZLASA-N
MW375.43 g/mol
LogP1.18
Rot. Bonds6

About (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 157015807) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID157015807
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)CCn2c(=O)[nH]c3ccccc32)C[C@@H]1O
InChIInChI=1S/C19H25N3O5/c1-2-8-19(17(25)26)9-11-21(12-15(19)23)16(24)7-10-22-14-6-4-3-5-13(14)20-18(22)27/h3-6,15,23H,2,7-12H2,1H3,(H,20,27)(H,25,26)/t15-,19-/m0/s1
InChIKeyOSRZQGFCKNBARG-KXBFYZLASA-N
XLogP1.18
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
3-[3-oxo-3-(1-oxo-2-propyl-2,7-diazaspiro[4.4]nonan-7-yl)propyl]-1H-benzimidazol-2-one
CID 175640993
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135119662
3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 70772986
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
4-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251084
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(5S)-3-methyl-9-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99970275
3-[3-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 45185797
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid (CID 157015807) is (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)CCn2c(=O)[nH]c3ccccc32)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is OSRZQGFCKNBARG-KXBFYZLASA-N. The full InChI is InChI=1S/C19H25N3O5/c1-2-8-19(17(25)26)9-11-21(12-15(19)23)16(24)7-10-22-14-6-4-3-5-13(14)20-18(22)27/h3-6,15,23H,2,7-12H2,1H3,(H,20,27)(H,25,26)/t15-,19-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 157015807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).