1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea

C16H23N3O2 — CID 124840716

IUPAC1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
SMILESO=C(NCCn1cccc1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C16H23N3O2/c20-15(17-7-10-19-8-1-2-9-19)18-13-12-4-11-21-14(12)16(13)5-3-6-16/h1-2,8-9,12-14H,3-7,10-11H2,(H2,17,18,20)/t12-,13+,14+/m0/s1
InChIKeyKWUWPGZHKATISF-BFHYXJOUSA-N
MW289.38 g/mol
LogP1.74
Rot. Bonds4

About 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea

1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea (PubChem CID 124840716) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea.

Molecular Properties

Compound Name1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
PubChem CID124840716
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
SMILESO=C(NCCn1cccc1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C16H23N3O2/c20-15(17-7-10-19-8-1-2-9-19)18-13-12-4-11-21-14(12)16(13)5-3-6-16/h1-2,8-9,12-14H,3-7,10-11H2,(H2,17,18,20)/t12-,13+,14+/m0/s1
InChIKeyKWUWPGZHKATISF-BFHYXJOUSA-N
XLogP1.74
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109396749
1-(4-hydroxy-2-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390202
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 71909925
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-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 99610384
1-(2,2-diethyl-4-hydroxybutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390224
1-(2-methylpyrazol-3-yl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124740069
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-cyclohexyl-3-(2-pyrrol-1-ylethyl)urea
CID 110747679
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The IUPAC name of 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea (CID 124840716) is 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea.
What is the SMILES notation for 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The canonical SMILES for 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea is O=C(NCCn1cccc1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2.
What is the InChIKey of 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The InChIKey is KWUWPGZHKATISF-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-15(17-7-10-19-8-1-2-9-19)18-13-12-4-11-21-14(12)16(13)5-3-6-16/h1-2,8-9,12-14H,3-7,10-11H2,(H2,17,18,20)/t12-,13+,14+/m0/s1.
What are the key properties of 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea has a molecular weight of 289.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrol-1-ylethyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea is sourced from PubChem (CID 124840716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).