(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

C15H17N3O3 — CID 144936453

IUPAC(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](Cn2nnc3ccccc3c2=O)[C@@H]1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9-6-7-10(13(9)15(20)21)8-18-14(19)11-4-2-3-5-12(11)16-17-18/h2-5,9-10,13H,6-8H2,1H3,(H,20,21)/t9-,10-,13+/m0/s1
InChIKeyOFMQKUJJXBMDNN-OUJBWJOFSA-N
MW287.32 g/mol
LogP1.54
Rot. Bonds3

About (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 144936453) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID144936453
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](Cn2nnc3ccccc3c2=O)[C@@H]1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9-6-7-10(13(9)15(20)21)8-18-14(19)11-4-2-3-5-12(11)16-17-18/h2-5,9-10,13H,6-8H2,1H3,(H,20,21)/t9-,10-,13+/m0/s1
InChIKeyOFMQKUJJXBMDNN-OUJBWJOFSA-N
XLogP1.54
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 129088965
(1S,2S,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 70025256
(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
CID 118427604
(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 70027772
2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 129102233
2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123250445
tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 11827394
2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 140783448
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710
3-(9H-fluoren-9-ylmethyl)-1,2,3-benzotriazin-4-one
CID 11723833
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid
CID 123653390
tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 10962838

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 144936453) is (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is C[C@H]1CC[C@@H](Cn2nnc3ccccc3c2=O)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is OFMQKUJJXBMDNN-OUJBWJOFSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-6-7-10(13(9)15(20)21)8-18-14(19)11-4-2-3-5-12(11)16-17-18/h2-5,9-10,13H,6-8H2,1H3,(H,20,21)/t9-,10-,13+/m0/s1.
What are the key properties of (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 144936453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).