1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

C15H21F2N3O2 — CID 164635286

IUPAC1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESO=C(NCc1noc2c1CCCC2)NC[C@H]1CCCC1(F)F
InChIInChI=1S/C15H21F2N3O2/c16-15(17)7-3-4-10(15)8-18-14(21)19-9-12-11-5-1-2-6-13(11)22-20-12/h10H,1-9H2,(H2,18,19,21)/t10-/m1/s1
InChIKeyLDMPUIWGSYPSFG-SNVBAGLBSA-N
MW313.35 g/mol
LogP2.79
Rot. Bonds4

About 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (PubChem CID 164635286) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
PubChem CID164635286
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESO=C(NCc1noc2c1CCCC2)NC[C@H]1CCCC1(F)F
InChIInChI=1S/C15H21F2N3O2/c16-15(17)7-3-4-10(15)8-18-14(21)19-9-12-11-5-1-2-6-13(11)22-20-12/h10H,1-9H2,(H2,18,19,21)/t10-/m1/s1
InChIKeyLDMPUIWGSYPSFG-SNVBAGLBSA-N
XLogP2.79
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The IUPAC name of 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (CID 164635286) is 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The canonical SMILES for 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is O=C(NCc1noc2c1CCCC2)NC[C@H]1CCCC1(F)F.
What is the InChIKey of 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The InChIKey is LDMPUIWGSYPSFG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c16-15(17)7-3-4-10(15)8-18-14(21)19-9-12-11-5-1-2-6-13(11)22-20-12/h10H,1-9H2,(H2,18,19,21)/t10-/m1/s1.
What are the key properties of 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea has a molecular weight of 313.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is sourced from PubChem (CID 164635286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).