(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid

C17H21N3O3 — CID 133125273

IUPAC(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid
SMILESC=CCn1c(CN2CC[C@@H](O)C[C@H]2C(=O)O)nc2ccccc21
InChIInChI=1S/C17H21N3O3/c1-2-8-20-14-6-4-3-5-13(14)18-16(20)11-19-9-7-12(21)10-15(19)17(22)23/h2-6,12,15,21H,1,7-11H2,(H,22,23)/t12-,15+/m1/s1
InChIKeyDNTSSYVOOKBWOH-DOMZBBRYSA-N
MW315.37 g/mol
LogP1.63
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 133125273) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID133125273
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid
SMILESC=CCn1c(CN2CC[C@@H](O)C[C@H]2C(=O)O)nc2ccccc21
InChIInChI=1S/C17H21N3O3/c1-2-8-20-14-6-4-3-5-13(14)18-16(20)11-19-9-7-12(21)10-15(19)17(22)23/h2-6,12,15,21H,1,7-11H2,(H,22,23)/t12-,15+/m1/s1
InChIKeyDNTSSYVOOKBWOH-DOMZBBRYSA-N
XLogP1.63
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
(1S,5R)-N,N-dimethyl-3-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56917733
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]cyclopropanecarboxamide
CID 16981612
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
2-methyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]propanamide
CID 17006187
1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid
CID 162331537
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
CID 56743242
(2R,4S)-1-[3-(furan-2-yl)prop-2-enyl]-4-hydroxypiperidine-2-carboxylic acid
CID 171138236
2-methyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
CID 955336
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986702
N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride
CID 122236315

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid (CID 133125273) is (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid is C=CCn1c(CN2CC[C@@H](O)C[C@H]2C(=O)O)nc2ccccc21.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is DNTSSYVOOKBWOH-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-8-20-14-6-4-3-5-13(14)18-16(20)11-19-9-7-12(21)10-15(19)17(22)23/h2-6,12,15,21H,1,7-11H2,(H,22,23)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 133125273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).