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

C17H29N3O2 — CID 100898581

IUPAC1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)N[C@@H]2CCN(CC3CC3)C2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C17H29N3O2/c1-17(2)14(13-6-8-22-15(13)17)19-16(21)18-12-5-7-20(10-12)9-11-3-4-11/h11-15H,3-10H2,1-2H3,(H2,18,19,21)/t12-,13+,14-,15-/m1/s1
InChIKeyKUMLBHWFNYVVIN-LXTVHRRPSA-N
MW307.44 g/mol
LogP1.58
Rot. Bonds4

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

1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 100898581) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID100898581
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)N[C@@H]2CCN(CC3CC3)C2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C17H29N3O2/c1-17(2)14(13-6-8-22-15(13)17)19-16(21)18-12-5-7-20(10-12)9-11-3-4-11/h11-15H,3-10H2,1-2H3,(H2,18,19,21)/t12-,13+,14-,15-/m1/s1
InChIKeyKUMLBHWFNYVVIN-LXTVHRRPSA-N
XLogP1.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea with MolForge

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Related Compounds

1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95762000
1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 100893115
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 129432833
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111506932
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylpiperidin-4-amine
CID 64863107
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-hydroxycyclobutyl)methyl]urea
CID 111459175
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631148
3-amino-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 100643144
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119137976
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111459174
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97099608

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 100898581) is 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CC1(C)[C@H](NC(=O)N[C@@H]2CCN(CC3CC3)C2)[C@@H]2CCO[C@H]21.
What is the InChIKey of 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is KUMLBHWFNYVVIN-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2)14(13-6-8-22-15(13)17)19-16(21)18-12-5-7-20(10-12)9-11-3-4-11/h11-15H,3-10H2,1-2H3,(H2,18,19,21)/t12-,13+,14-,15-/m1/s1.
What are the key properties of 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 307.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 100898581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).