1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea

C11H18F2N2O2 — CID 164632640

IUPAC1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea
SMILESCCO[C@@]1(C)C[C@H]1NC(=O)N[C@H]1C[C@H]1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-3-17-11(2)5-8(11)15-10(16)14-7-4-6(7)9(12)13/h6-9H,3-5H2,1-2H3,(H2,14,15,16)/t6-,7+,8-,11+/m1/s1
InChIKeyKNUNFQMLGUWVHN-UVMAFCGOSA-N
MW248.27 g/mol
LogP1.51
Rot. Bonds5

About 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea

1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea (PubChem CID 164632640) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea
PubChem CID164632640
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea
SMILESCCO[C@@]1(C)C[C@H]1NC(=O)N[C@H]1C[C@H]1C(F)F
InChIInChI=1S/C11H18F2N2O2/c1-3-17-11(2)5-8(11)15-10(16)14-7-4-6(7)9(12)13/h6-9H,3-5H2,1-2H3,(H2,14,15,16)/t6-,7+,8-,11+/m1/s1
InChIKeyKNUNFQMLGUWVHN-UVMAFCGOSA-N
XLogP1.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea?
The IUPAC name of 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea (CID 164632640) is 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea?
The canonical SMILES for 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea is CCO[C@@]1(C)C[C@H]1NC(=O)N[C@H]1C[C@H]1C(F)F.
What is the InChIKey of 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea?
The InChIKey is KNUNFQMLGUWVHN-UVMAFCGOSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-3-17-11(2)5-8(11)15-10(16)14-7-4-6(7)9(12)13/h6-9H,3-5H2,1-2H3,(H2,14,15,16)/t6-,7+,8-,11+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea?
1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea has a molecular weight of 248.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea is sourced from PubChem (CID 164632640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).