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

C14H26N2O3 — CID 111631321

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(C)(CO)CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H26N2O3/c1-14(2,10-18)6-3-7-15-13(19)16-12-5-4-11(8-12)9-17/h4-5,11-12,17-18H,3,6-10H2,1-2H3,(H2,15,16,19)/t11-,12+/m0/s1
InChIKeyCPBMZXBZZBCNBX-NWDGAFQWSA-N
MW270.37 g/mol
LogP1.02
Rot. Bonds7

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

1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631321) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631321
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(C)(CO)CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H26N2O3/c1-14(2,10-18)6-3-7-15-13(19)16-12-5-4-11(8-12)9-17/h4-5,11-12,17-18H,3,6-10H2,1-2H3,(H2,15,16,19)/t11-,12+/m0/s1
InChIKeyCPBMZXBZZBCNBX-NWDGAFQWSA-N
XLogP1.02
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 84593940
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 75448683
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97340849
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97340850
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea
CID 111519681
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 111630617
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea
CID 111631247
1-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylurea
CID 15699120
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 15699122
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 71971264
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-pentylurea
CID 75376295
1-butyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75376296

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631321) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CC(C)(CO)CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is CPBMZXBZZBCNBX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-14(2,10-18)6-3-7-15-13(19)16-12-5-4-11(8-12)9-17/h4-5,11-12,17-18H,3,6-10H2,1-2H3,(H2,15,16,19)/t11-,12+/m0/s1.
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 270.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).