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

C17H29N3O2 — CID 71929900

IUPAC1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NC2CCN(CC3CC3)C2)C2CCOC21
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)
InChIKeyKUMLBHWFNYVVIN-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.58
Rot. Bonds4

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

1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (PubChem CID 71929900) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
PubChem CID71929900
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NC2CCN(CC3CC3)C2)C2CCOC21
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)
InChIKeyKUMLBHWFNYVVIN-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The IUPAC name of 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (CID 71929900) is 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The canonical SMILES for 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is CC1(C)C(NC(=O)NC2CCN(CC3CC3)C2)C2CCOC21.
What is the InChIKey of 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The InChIKey is KUMLBHWFNYVVIN-UHFFFAOYSA-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).
What are the key properties of 1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(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-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is sourced from PubChem (CID 71929900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).