1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea

C17H22N2O3 — CID 97225820

IUPAC1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea
SMILESCc1ccc(NC(=O)NC2CC=CC2)cc1O[C@H]1CCOC1
InChIInChI=1S/C17H22N2O3/c1-12-6-7-14(10-16(12)22-15-8-9-21-11-15)19-17(20)18-13-4-2-3-5-13/h2-3,6-7,10,13,15H,4-5,8-9,11H2,1H3,(H2,18,19,20)/t15-/m0/s1
InChIKeyZJVILHFEUXHVNN-HNNXBMFYSA-N
MW302.37 g/mol
LogP3.00
Rot. Bonds4

About 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea

1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea (PubChem CID 97225820) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea
PubChem CID97225820
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea
SMILESCc1ccc(NC(=O)NC2CC=CC2)cc1O[C@H]1CCOC1
InChIInChI=1S/C17H22N2O3/c1-12-6-7-14(10-16(12)22-15-8-9-21-11-15)19-17(20)18-13-4-2-3-5-13/h2-3,6-7,10,13,15H,4-5,8-9,11H2,1H3,(H2,18,19,20)/t15-/m0/s1
InChIKeyZJVILHFEUXHVNN-HNNXBMFYSA-N
XLogP3.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea?
The IUPAC name of 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea (CID 97225820) is 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea is Cc1ccc(NC(=O)NC2CC=CC2)cc1O[C@H]1CCOC1.
What is the InChIKey of 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea?
The InChIKey is ZJVILHFEUXHVNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-6-7-14(10-16(12)22-15-8-9-21-11-15)19-17(20)18-13-4-2-3-5-13/h2-3,6-7,10,13,15H,4-5,8-9,11H2,1H3,(H2,18,19,20)/t15-/m0/s1.
What are the key properties of 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea?
1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea has a molecular weight of 302.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopent-3-en-1-yl-3-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]urea is sourced from PubChem (CID 97225820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).