1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C13H22N2O3 — CID 129378673

IUPAC1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N(CCO)CC1CC1
InChIInChI=1S/C13H22N2O3/c16-6-5-15(8-9-1-2-9)13(17)14-11-7-10-3-4-12(11)18-10/h9-12,16H,1-8H2,(H,14,17)/t10-,11-,12-/m1/s1
InChIKeyWVVXDOSPODOBGF-IJLUTSLNSA-N
MW254.33 g/mol
LogP0.72
Rot. Bonds5

About 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129378673) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129378673
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N(CCO)CC1CC1
InChIInChI=1S/C13H22N2O3/c16-6-5-15(8-9-1-2-9)13(17)14-11-7-10-3-4-12(11)18-10/h9-12,16H,1-8H2,(H,14,17)/t10-,11-,12-/m1/s1
InChIKeyWVVXDOSPODOBGF-IJLUTSLNSA-N
XLogP0.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea with MolForge

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Related Compounds

2-[(2-amino-2-oxoethyl)-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)amino]acetic acid
CID 107439048
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587417
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
N-(7-oxabicyclo[2.2.1]heptan-2-yl)bicyclo[3.1.0]hexane-3-carboxamide
CID 80731930
(2R)-4-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 107828477
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxopentanamide
CID 80602124
5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688738
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(prop-2-enylamino)acetamide
CID 80720117
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoethoxy]acetic acid
CID 80717636

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129378673) is 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N(CCO)CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is WVVXDOSPODOBGF-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-6-5-15(8-9-1-2-9)13(17)14-11-7-10-3-4-12(11)18-10/h9-12,16H,1-8H2,(H,14,17)/t10-,11-,12-/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 254.33 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129378673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).