1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea

C16H28N2O3 — CID 71847258

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea
SMILESCOCCC1(CNC(=O)NC2C3CCOC3C2(C)C)CC1
InChIInChI=1S/C16H28N2O3/c1-15(2)12(11-4-8-21-13(11)15)18-14(19)17-10-16(5-6-16)7-9-20-3/h11-13H,4-10H2,1-3H3,(H2,17,18,19)
InChIKeyHPYLQRIXSRQPGQ-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.92
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea (PubChem CID 71847258) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea
PubChem CID71847258
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea
SMILESCOCCC1(CNC(=O)NC2C3CCOC3C2(C)C)CC1
InChIInChI=1S/C16H28N2O3/c1-15(2)12(11-4-8-21-13(11)15)18-14(19)17-10-16(5-6-16)7-9-20-3/h11-13H,4-10H2,1-3H3,(H2,17,18,19)
InChIKeyHPYLQRIXSRQPGQ-UHFFFAOYSA-N
XLogP1.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea (CID 71847258) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea is COCCC1(CNC(=O)NC2C3CCOC3C2(C)C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea?
The InChIKey is HPYLQRIXSRQPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-15(2)12(11-4-8-21-13(11)15)18-14(19)17-10-16(5-6-16)7-9-20-3/h11-13H,4-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea has a molecular weight of 296.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 71847258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).