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

C16H28N2O3 — CID 100893115

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)NCCCOCC2CC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C16H28N2O3/c1-16(2)13(12-6-9-21-14(12)16)18-15(19)17-7-3-8-20-10-11-4-5-11/h11-14H,3-10H2,1-2H3,(H2,17,18,19)/t12-,13-,14-/m1/s1
InChIKeyITFBPGXBVDXZQX-MGPQQGTHSA-N
MW296.41 g/mol
LogP1.92
Rot. Bonds7

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

1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 100893115) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID100893115
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)NCCCOCC2CC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C16H28N2O3/c1-16(2)13(12-6-9-21-14(12)16)18-15(19)17-7-3-8-20-10-11-4-5-11/h11-14H,3-10H2,1-2H3,(H2,17,18,19)/t12-,13-,14-/m1/s1
InChIKeyITFBPGXBVDXZQX-MGPQQGTHSA-N
XLogP1.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 100893850
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-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
CID 100893866
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97090293
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 97068596
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97099608
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111459175
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220226
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111459174
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403190
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111506932
2-(cyclopropylmethoxy)-N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 100900263

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 100893115) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CC1(C)[C@H](NC(=O)NCCCOCC2CC2)[C@H]2CCO[C@H]21.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is ITFBPGXBVDXZQX-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2)13(12-6-9-21-14(12)16)18-15(19)17-7-3-8-20-10-11-4-5-11/h11-14H,3-10H2,1-2H3,(H2,17,18,19)/t12-,13-,14-/m1/s1.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 296.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 100893115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).