3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H22F2N2O4 — CID 122014227

IUPAC3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N[C@H]1CCC[C@H]1Oc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-10(16(22)23)9-21(2)17(24)20-14-4-3-5-15(14)25-13-7-11(18)6-12(19)8-13/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,20,24)(H,22,23)/t10?,14-,15+/m0/s1
InChIKeyOSIZYYQNOYKVQO-XVDHHWJWSA-N
MW356.37 g/mol
LogP2.63
Rot. Bonds6

About 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122014227) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122014227
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N[C@H]1CCC[C@H]1Oc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-10(16(22)23)9-21(2)17(24)20-14-4-3-5-15(14)25-13-7-11(18)6-12(19)8-13/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,20,24)(H,22,23)/t10?,14-,15+/m0/s1
InChIKeyOSIZYYQNOYKVQO-XVDHHWJWSA-N
XLogP2.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122014227) is 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)N[C@H]1CCC[C@H]1Oc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OSIZYYQNOYKVQO-XVDHHWJWSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-10(16(22)23)9-21(2)17(24)20-14-4-3-5-15(14)25-13-7-11(18)6-12(19)8-13/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,20,24)(H,22,23)/t10?,14-,15+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 356.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122014227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).