2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid

C19H18FNO3 — CID 120613723

IUPAC2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)N[C@@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H18FNO3/c20-14-6-3-5-13(10-14)16-11-17(16)21-18(22)9-8-12-4-1-2-7-15(12)19(23)24/h1-7,10,16-17H,8-9,11H2,(H,21,22)(H,23,24)/t16-,17+/m0/s1
InChIKeyRLJHSMXXVQKNNY-DLBZAZTESA-N
MW327.36 g/mol
LogP3.13
Rot. Bonds6

About 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid

2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120613723) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
PubChem CID120613723
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)N[C@@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H18FNO3/c20-14-6-3-5-13(10-14)16-11-17(16)21-18(22)9-8-12-4-1-2-7-15(12)19(23)24/h1-7,10,16-17H,8-9,11H2,(H,21,22)(H,23,24)/t16-,17+/m0/s1
InChIKeyRLJHSMXXVQKNNY-DLBZAZTESA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(3-fluorophenyl)acetamide
CID 166359275
N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 75364366
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
CID 122012276
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 95179345
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
2-(dimethylamino)-N-[2-(3-fluorophenyl)cyclopropyl]-2-phenylacetamide
CID 71883326
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]propanamide
CID 95179362
N-(2-ethylphenyl)-2-[[2-(3-fluorophenyl)cyclopropyl]carbamoylamino]acetamide
CID 60595720
2-(benzotriazol-1-yl)-N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]acetamide
CID 95179354
4-amino-N-[2-(3-fluorophenyl)cyclopropyl]-3-methoxybutanamide;hydrochloride
CID 120590455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid (CID 120613723) is 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)N[C@@H]1C[C@H]1c1cccc(F)c1.
What is the InChIKey of 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is RLJHSMXXVQKNNY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18FNO3/c20-14-6-3-5-13(10-14)16-11-17(16)21-18(22)9-8-12-4-1-2-7-15(12)19(23)24/h1-7,10,16-17H,8-9,11H2,(H,21,22)(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).