4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

C15H18ClNO3 — CID 99845719

IUPAC4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-17(8-4-7-14(18)19)15(20)12-9-11(12)10-5-2-3-6-13(10)16/h2-3,5-6,11-12H,4,7-9H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyRYNJLFBOWSIMIT-NEPJUHHUSA-N
MW295.77 g/mol
LogP2.77
Rot. Bonds6

About 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (PubChem CID 99845719) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
PubChem CID99845719
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-17(8-4-7-14(18)19)15(20)12-9-11(12)10-5-2-3-6-13(10)16/h2-3,5-6,11-12H,4,7-9H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyRYNJLFBOWSIMIT-NEPJUHHUSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (CID 99845719) is 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl.
What is the InChIKey of 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The InChIKey is RYNJLFBOWSIMIT-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-17(8-4-7-14(18)19)15(20)12-9-11(12)10-5-2-3-6-13(10)16/h2-3,5-6,11-12H,4,7-9H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 99845719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).