1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea

C19H28N2O3 — CID 100893866

IUPAC1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
SMILESCC1(C)[C@H](NC(=O)NCCOCCc2ccccc2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C19H28N2O3/c1-19(2)16(15-9-12-24-17(15)19)21-18(22)20-10-13-23-11-8-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H2,20,21,22)/t15-,16+,17+/m0/s1
InChIKeyKMRQVNKZCQDSAV-GVDBMIGSSA-N
MW332.44 g/mol
LogP2.36
Rot. Bonds7

About 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea

1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea (PubChem CID 100893866) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
PubChem CID100893866
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
SMILESCC1(C)[C@H](NC(=O)NCCOCCc2ccccc2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C19H28N2O3/c1-19(2)16(15-9-12-24-17(15)19)21-18(22)20-10-13-23-11-8-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H2,20,21,22)/t15-,16+,17+/m0/s1
InChIKeyKMRQVNKZCQDSAV-GVDBMIGSSA-N
XLogP2.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[rac-(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]hept-6-yl]morpholine-4-carboxamide
CID 91769280
(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide
CID 96561295
1-[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-phenylethyl)urea
CID 164641236
1-[2-(Dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 72001185
1-[1-(3,4-Difluorophenyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 72127392
1-[2-(2,6-Difluorophenyl)cyclopropyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 72127440
1-Benzyl-1-(2,2-difluoroethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 75380013
1-[2-(2,3-Difluorophenyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 75422151
N-[rac-7-(dimethylamino)-2-oxabicyclo[3.2.0]hept-6-yl]-N'-[2-(2-fluorophenyl)ethyl]urea
CID 91772525
N-[2-(2-fluorophenyl)ethyl]-N'-[(1S*,5R*,6S*)-2-oxabicyclo[3.2.0]hept-6-yl]urea
CID 91783584
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 95776113
1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 96096119

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea?
The IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea (CID 100893866) is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea.
What is the SMILES notation for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea?
The canonical SMILES for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea is CC1(C)[C@H](NC(=O)NCCOCCc2ccccc2)[C@@H]2CCO[C@H]21.
What is the InChIKey of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea?
The InChIKey is KMRQVNKZCQDSAV-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2)16(15-9-12-24-17(15)19)21-18(22)20-10-13-23-11-8-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H2,20,21,22)/t15-,16+,17+/m0/s1.
What are the key properties of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea?
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea has a molecular weight of 332.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea is sourced from PubChem (CID 100893866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).