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

C14H17FN2O3 — CID 111631374

IUPAC1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCOc1cc(F)ccc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H17FN2O3/c1-20-13-7-10(15)3-5-12(13)17-14(19)16-11-4-2-9(6-11)8-18/h2-5,7,9,11,18H,6,8H2,1H3,(H2,16,17,19)/t9-,11+/m0/s1
InChIKeyAUJOTFXCBSKOPE-GXSJLCMTSA-N
MW280.30 g/mol
LogP1.89
Rot. Bonds4

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

1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631374) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631374
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCOc1cc(F)ccc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H17FN2O3/c1-20-13-7-10(15)3-5-12(13)17-14(19)16-11-4-2-9(6-11)8-18/h2-5,7,9,11,18H,6,8H2,1H3,(H2,16,17,19)/t9-,11+/m0/s1
InChIKeyAUJOTFXCBSKOPE-GXSJLCMTSA-N
XLogP1.89
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.89
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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 111631319
1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111637055
3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-methoxybenzamide
CID 111697126
1-(2,5-dimethylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631440
1-cyclohexyl-3-(4-fluoro-2-methoxyphenyl)urea
CID 47202448
1-(4-fluoro-2-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572987
1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 99831977
2,5-difluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661638
1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631011
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
7-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylquinoline-4-carboxamide
CID 111661805
2-hydroxyethyl N-(4-fluoro-2-methoxyphenyl)carbamate
CID 79349865

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631374) is 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is COc1cc(F)ccc1NC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is AUJOTFXCBSKOPE-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-13-7-10(15)3-5-12(13)17-14(19)16-11-4-2-9(6-11)8-18/h2-5,7,9,11,18H,6,8H2,1H3,(H2,16,17,19)/t9-,11+/m0/s1.
What are the key properties of 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 280.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).