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

C14H23F3N2O2 — CID 97340849

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCC(C)(C)C[C@H](NC(=O)N[C@@H]1C=C[C@H](CO)C1)C(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)7-11(14(15,16)17)19-12(21)18-10-5-4-9(6-10)8-20/h4-5,9-11,20H,6-8H2,1-3H3,(H2,18,19,21)/t9-,10+,11-/m0/s1
InChIKeyTXOXDEGGCAAREO-AXFHLTTASA-N
MW308.34 g/mol
LogP2.59
Rot. Bonds4

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (PubChem CID 97340849) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
PubChem CID97340849
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCC(C)(C)C[C@H](NC(=O)N[C@@H]1C=C[C@H](CO)C1)C(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)7-11(14(15,16)17)19-12(21)18-10-5-4-9(6-10)8-20/h4-5,9-11,20H,6-8H2,1-3H3,(H2,18,19,21)/t9-,10+,11-/m0/s1
InChIKeyTXOXDEGGCAAREO-AXFHLTTASA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (CID 97340849) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is CC(C)(C)C[C@H](NC(=O)N[C@@H]1C=C[C@H](CO)C1)C(F)(F)F.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The InChIKey is TXOXDEGGCAAREO-AXFHLTTASA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-13(2,3)7-11(14(15,16)17)19-12(21)18-10-5-4-9(6-10)8-20/h4-5,9-11,20H,6-8H2,1-3H3,(H2,18,19,21)/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea has a molecular weight of 308.34 g/mol, XLogP of 2.59, 4 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-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is sourced from PubChem (CID 97340849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).