3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid

C14H17FN2O3 — CID 122012276

IUPAC3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N[C@@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H17FN2O3/c1-17(6-5-13(18)19)14(20)16-12-8-11(12)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1
InChIKeyLJEFTFIFQITLNU-NWDGAFQWSA-N
MW280.30 g/mol
LogP1.80
Rot. Bonds5

About 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid

3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122012276) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
PubChem CID122012276
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N[C@@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H17FN2O3/c1-17(6-5-13(18)19)14(20)16-12-8-11(12)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1
InChIKeyLJEFTFIFQITLNU-NWDGAFQWSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dimethylamino)-N-[2-(3-fluorophenyl)cyclopropyl]-2-phenylacetamide
CID 71883326
cis-(1R,2S)-2-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124779019
(2R)-2-amino-N-[2-(3-fluorophenyl)cyclopropyl]propanamide
CID 119305805
1-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129380118
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
CID 120613723
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
CID 122017047
1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea
CID 3689046
(2R)-N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-propan-2-ylsulfonylpropanamide
CID 124734525
(2R)-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-2-propan-2-ylsulfonylpropanamide
CID 95179447
1-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 122082343
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea
CID 139011038

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid (CID 122012276) is 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)N[C@@H]1C[C@H]1c1cccc(F)c1.
What is the InChIKey of 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is LJEFTFIFQITLNU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-17(6-5-13(18)19)14(20)16-12-8-11(12)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid?
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122012276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).