1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea

C20H26N2O2 — CID 97235497

IUPAC1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
SMILESO=C(NCC#Cc1ccccc1)N[C@H]1CCOC2(CCCCC2)C1
InChIInChI=1S/C20H26N2O2/c23-19(21-14-7-10-17-8-3-1-4-9-17)22-18-11-15-24-20(16-18)12-5-2-6-13-20/h1,3-4,8-9,18H,2,5-6,11-16H2,(H2,21,22,23)/t18-/m0/s1
InChIKeyWROLYNRXHSDHNR-SFHVURJKSA-N
MW326.44 g/mol
LogP3.22
Rot. Bonds2

About 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea

1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea (PubChem CID 97235497) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea.

Molecular Properties

Compound Name1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
PubChem CID97235497
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
SMILESO=C(NCC#Cc1ccccc1)N[C@H]1CCOC2(CCCCC2)C1
InChIInChI=1S/C20H26N2O2/c23-19(21-14-7-10-17-8-3-1-4-9-17)22-18-11-15-24-20(16-18)12-5-2-6-13-20/h1,3-4,8-9,18H,2,5-6,11-16H2,(H2,21,22,23)/t18-/m0/s1
InChIKeyWROLYNRXHSDHNR-SFHVURJKSA-N
XLogP3.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
CID 98559377
(2S)-2-hydroxy-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 97235901
1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 124611037
1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 99775994
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86770976
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
1-[(9R)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234996
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234998
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
CID 51077520
1-[2-(3-fluorophenoxy)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea
CID 71915144
1-[1-(4-hydroxyphenyl)propan-2-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769678

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea?
The IUPAC name of 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea (CID 97235497) is 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea.
What is the SMILES notation for 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea?
The canonical SMILES for 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea is O=C(NCC#Cc1ccccc1)N[C@H]1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea?
The InChIKey is WROLYNRXHSDHNR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-19(21-14-7-10-17-8-3-1-4-9-17)22-18-11-15-24-20(16-18)12-5-2-6-13-20/h1,3-4,8-9,18H,2,5-6,11-16H2,(H2,21,22,23)/t18-/m0/s1.
What are the key properties of 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea?
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea has a molecular weight of 326.44 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea is sourced from PubChem (CID 97235497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).