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

C17H26N2O4 — CID 100893850

IUPAC1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESCC1(C)[C@H](NC(=O)NCCCOCc2ccco2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C17H26N2O4/c1-17(2)14(13-6-10-23-15(13)17)19-16(20)18-7-4-8-21-11-12-5-3-9-22-12/h3,5,9,13-15H,4,6-8,10-11H2,1-2H3,(H2,18,19,20)/t13-,14+,15+/m0/s1
InChIKeyDXWXUUNQMUMNBY-RRFJBIMHSA-N
MW322.41 g/mol
LogP2.30
Rot. Bonds7

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

1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea (PubChem CID 100893850) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
PubChem CID100893850
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESCC1(C)[C@H](NC(=O)NCCCOCc2ccco2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C17H26N2O4/c1-17(2)14(13-6-10-23-15(13)17)19-16(20)18-7-4-8-21-11-12-5-3-9-22-12/h3,5,9,13-15H,4,6-8,10-11H2,1-2H3,(H2,18,19,20)/t13-,14+,15+/m0/s1
InChIKeyDXWXUUNQMUMNBY-RRFJBIMHSA-N
XLogP2.30
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 100893115
1-[3-(furan-2-ylmethoxy)propyl]-3-(4-hydroxycyclohexyl)urea
CID 110892535
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
CID 100893866
2-(azetidin-3-yl)-N-[3-(furan-2-ylmethoxy)propyl]acetamide
CID 64611617
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 100836192
1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 98772422
1-(aminomethyl)-N-[3-(furan-2-ylmethoxy)propyl]cyclopropane-1-carboxamide
CID 113312924
1-[3-(furan-2-ylmethoxy)propyl]-3-(2-methylpropoxy)urea
CID 75431227
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119161383
1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea
CID 129422482
N-[3-(furan-2-ylmethoxy)propyl]-2,3-dimethylmorpholine-4-carboxamide
CID 71916012
3-amino-N-[3-(furan-2-ylmethoxy)propyl]-2,2-dimethylpropanamide
CID 113307628

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-[3-(furan-2-ylmethoxy)propyl]urea?
The IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea (CID 100893850) is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea.
What is the SMILES notation for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The canonical SMILES for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea is CC1(C)[C@H](NC(=O)NCCCOCc2ccco2)[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-[3-(furan-2-ylmethoxy)propyl]urea?
The InChIKey is DXWXUUNQMUMNBY-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2)14(13-6-10-23-15(13)17)19-16(20)18-7-4-8-21-11-12-5-3-9-22-12/h3,5,9,13-15H,4,6-8,10-11H2,1-2H3,(H2,18,19,20)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea has a molecular weight of 322.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(furan-2-ylmethoxy)propyl]urea is sourced from PubChem (CID 100893850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).