(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid

C17H21N3O3 — CID 134607078

IUPAC(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@H](Cc2ccccc2)[C@@]1(O)Cn1cncn1
InChIInChI=1S/C17H21N3O3/c1-16(15(21)22)8-7-14(9-13-5-3-2-4-6-13)17(16,23)10-20-12-18-11-19-20/h2-6,11-12,14,23H,7-10H2,1H3,(H,21,22)/t14-,16-,17+/m1/s1
InChIKeyMIYKSZZRRDIQAG-OIISXLGYSA-N
MW315.37 g/mol
LogP1.75
Rot. Bonds5

About (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid

(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 134607078) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID134607078
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@H](Cc2ccccc2)[C@@]1(O)Cn1cncn1
InChIInChI=1S/C17H21N3O3/c1-16(15(21)22)8-7-14(9-13-5-3-2-4-6-13)17(16,23)10-20-12-18-11-19-20/h2-6,11-12,14,23H,7-10H2,1H3,(H,21,22)/t14-,16-,17+/m1/s1
InChIKeyMIYKSZZRRDIQAG-OIISXLGYSA-N
XLogP1.75
TPSA88.24 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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone
CID 152880768
2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
CID 67159735
methyl 3-[(4-chlorophenyl)methyl]-2-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 164873702
(1R,2R,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-2-chloroprop-1-enyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 140595007
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CID 87282701
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 42609950
cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 125114166
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96534653
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid (CID 134607078) is (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid is C[C@]1(C(=O)O)CC[C@H](Cc2ccccc2)[C@@]1(O)Cn1cncn1.
What is the InChIKey of (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is MIYKSZZRRDIQAG-OIISXLGYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-16(15(21)22)8-7-14(9-13-5-3-2-4-6-13)17(16,23)10-20-12-18-11-19-20/h2-6,11-12,14,23H,7-10H2,1H3,(H,21,22)/t14-,16-,17+/m1/s1.
What are the key properties of (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid?
(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134607078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).