3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide

C14H17NO3 — CID 111696980

IUPAC3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide
SMILESCc1cc(O)cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1
InChIInChI=1S/C14H17NO3/c1-9-4-11(7-13(17)5-9)14(18)15-12-3-2-10(6-12)8-16/h2-5,7,10,12,16-17H,6,8H2,1H3,(H,15,18)/t10-,12+/m0/s1
InChIKeyJRNGHOOVMSYKBB-CMPLNLGQSA-N
MW247.29 g/mol
LogP1.37
Rot. Bonds3

About 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide

3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide (PubChem CID 111696980) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide
PubChem CID111696980
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide
SMILESCc1cc(O)cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1
InChIInChI=1S/C14H17NO3/c1-9-4-11(7-13(17)5-9)14(18)15-12-3-2-10(6-12)8-16/h2-5,7,10,12,16-17H,6,8H2,1H3,(H,15,18)/t10-,12+/m0/s1
InChIKeyJRNGHOOVMSYKBB-CMPLNLGQSA-N
XLogP1.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6-methylpyridine-3-carboxamide
CID 111661211
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 111696799
3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-methoxybenzamide
CID 111697126
N-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]acetamide
CID 10130076
4-ethyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylthiophene-2-carboxamide
CID 111661538
1-(4,6-dimethyl-2-pyridinyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75523326
N-[4-(hydroxymethyl)cyclopent-2-en-1-yl]acetamide;vanadium
CID 162196806
3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661623
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 111696768
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3H-benzimidazole-5-carboxamide
CID 111697069
1-(2,5-dimethylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631440
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661556

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide?
The IUPAC name of 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide (CID 111696980) is 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide.
What is the SMILES notation for 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide?
The canonical SMILES for 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide is Cc1cc(O)cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1.
What is the InChIKey of 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide?
The InChIKey is JRNGHOOVMSYKBB-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-11(7-13(17)5-9)14(18)15-12-3-2-10(6-12)8-16/h2-5,7,10,12,16-17H,6,8H2,1H3,(H,15,18)/t10-,12+/m0/s1.
What are the key properties of 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide?
3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide has a molecular weight of 247.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylbenzamide is sourced from PubChem (CID 111696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).