1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

C20H28N2O3 — CID 109396749

IUPAC1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(NCCC(O)c1ccccc1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C20H28N2O3/c23-16(14-6-2-1-3-7-14)8-12-21-19(24)22-17-15-9-13-25-18(15)20(17)10-4-5-11-20/h1-3,6-7,15-18,23H,4-5,8-13H2,(H2,21,22,24)
InChIKeyPWRRDPTYUPRIBQ-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.76
Rot. Bonds5

About 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (PubChem CID 109396749) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.

Molecular Properties

Compound Name1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
PubChem CID109396749
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(NCCC(O)c1ccccc1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C20H28N2O3/c23-16(14-6-2-1-3-7-14)8-12-21-19(24)22-17-15-9-13-25-18(15)20(17)10-4-5-11-20/h1-3,6-7,15-18,23H,4-5,8-13H2,(H2,21,22,24)
InChIKeyPWRRDPTYUPRIBQ-UHFFFAOYSA-N
XLogP2.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea with MolForge

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Related Compounds

1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109380484
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124840716
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(oxan-4-yl)urea
CID 100676156
1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 99850452
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 124739932
1-(4-hydroxy-2-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390202
1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109398974
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 71909925
1-[(1-ethylcyclobutyl)methyl]-3-(3-hydroxy-3-phenylpropyl)urea
CID 111969619
1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 129429117
1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97242798

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The IUPAC name of 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (CID 109396749) is 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.
What is the SMILES notation for 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The canonical SMILES for 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is O=C(NCCC(O)c1ccccc1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The InChIKey is PWRRDPTYUPRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-16(14-6-2-1-3-7-14)8-12-21-19(24)22-17-15-9-13-25-18(15)20(17)10-4-5-11-20/h1-3,6-7,15-18,23H,4-5,8-13H2,(H2,21,22,24).
What are the key properties of 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea has a molecular weight of 344.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is sourced from PubChem (CID 109396749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).