1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C15H25N3O2 — CID 98849772

IUPAC1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NC[C@@H]1CCN(C2CC2)C1)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H25N3O2/c19-15(17-13-7-12-3-4-14(13)20-12)16-8-10-5-6-18(9-10)11-1-2-11/h10-14H,1-9H2,(H2,16,17,19)/t10-,12+,13+,14+/m0/s1
InChIKeyIJBGJRIZVQYHJT-IGHBBLSQSA-N
MW279.38 g/mol
LogP1.09
Rot. Bonds4

About 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 98849772) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID98849772
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NC[C@@H]1CCN(C2CC2)C1)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H25N3O2/c19-15(17-13-7-12-3-4-14(13)20-12)16-8-10-5-6-18(9-10)11-1-2-11/h10-14H,1-9H2,(H2,16,17,19)/t10-,12+,13+,14+/m0/s1
InChIKeyIJBGJRIZVQYHJT-IGHBBLSQSA-N
XLogP1.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 98849772) is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(NC[C@@H]1CCN(C2CC2)C1)N[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is IJBGJRIZVQYHJT-IGHBBLSQSA-N. The full InChI is InChI=1S/C15H25N3O2/c19-15(17-13-7-12-3-4-14(13)20-12)16-8-10-5-6-18(9-10)11-1-2-11/h10-14H,1-9H2,(H2,16,17,19)/t10-,12+,13+,14+/m0/s1.
What are the key properties of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 279.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 98849772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).