1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C14H17FN2O3 — CID 111631118

IUPAC1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NCc1ccc(O)c(F)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H17FN2O3/c15-12-6-9(2-4-13(12)19)7-16-14(20)17-11-3-1-10(5-11)8-18/h1-4,6,10-11,18-19H,5,7-8H2,(H2,16,17,20)/t10-,11+/m0/s1
InChIKeyLIMCOPYFNZJXFM-WDEREUQCSA-N
MW280.30 g/mol
LogP1.27
Rot. Bonds4

About 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631118) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631118
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NCc1ccc(O)c(F)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H17FN2O3/c15-12-6-9(2-4-13(12)19)7-16-14(20)17-11-3-1-10(5-11)8-18/h1-4,6,10-11,18-19H,5,7-8H2,(H2,16,17,20)/t10-,11+/m0/s1
InChIKeyLIMCOPYFNZJXFM-WDEREUQCSA-N
XLogP1.27
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630699
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630547
1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631011
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
2,5-difluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661638
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111439162
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455721
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 111630637
1-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
CID 111434470

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631118) is 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NCc1ccc(O)c(F)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is LIMCOPYFNZJXFM-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-6-9(2-4-13(12)19)7-16-14(20)17-11-3-1-10(5-11)8-18/h1-4,6,10-11,18-19H,5,7-8H2,(H2,16,17,20)/t10-,11+/m0/s1.
What are the key properties of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 280.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).