1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea

C16H20N2O2 — CID 111631019

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
SMILESO=C(NC/C=C/c1ccccc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H20N2O2/c19-12-14-8-9-15(11-14)18-16(20)17-10-4-7-13-5-2-1-3-6-13/h1-9,14-15,19H,10-12H2,(H2,17,18,20)/b7-4+/t14-,15+/m0/s1
InChIKeyZFXFDAKPGJVAOC-SJPZSHDVSA-N
MW272.35 g/mol
LogP1.94
Rot. Bonds5

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea (PubChem CID 111631019) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
PubChem CID111631019
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
SMILESO=C(NC/C=C/c1ccccc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H20N2O2/c19-12-14-8-9-15(11-14)18-16(20)17-10-4-7-13-5-2-1-3-6-13/h1-9,14-15,19H,10-12H2,(H2,17,18,20)/b7-4+/t14-,15+/m0/s1
InChIKeyZFXFDAKPGJVAOC-SJPZSHDVSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea
CID 111630847
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 111697011
1-phenyl-3-(3-phenylprop-2-enyl)urea
CID 67941809
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-phenylphenyl)acetamide
CID 111661356
N-[4-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-4-oxobutyl]benzamide
CID 111661232
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 111630345
1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630645
3-phenylprop-2-enylcarbamothioic S-acid
CID 173357040
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 96569241
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631118

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea (CID 111631019) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea is O=C(NC/C=C/c1ccccc1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea?
The InChIKey is ZFXFDAKPGJVAOC-SJPZSHDVSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-12-14-8-9-15(11-14)18-16(20)17-10-4-7-13-5-2-1-3-6-13/h1-9,14-15,19H,10-12H2,(H2,17,18,20)/b7-4+/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea has a molecular weight of 272.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 111631019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).