(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid

C11H12FNO3 — CID 78961833

IUPAC(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
SMILESCc1cc([C@H](CC(=O)O)NC=O)ccc1F
InChIInChI=1S/C11H12FNO3/c1-7-4-8(2-3-9(7)12)10(13-6-14)5-11(15)16/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyFUKZEHLFGWCFSR-JTQLQIEISA-N
MW225.22 g/mol
LogP1.40
Rot. Bonds5

About (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid

(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid (PubChem CID 78961833) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
PubChem CID78961833
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
SMILESCc1cc([C@H](CC(=O)O)NC=O)ccc1F
InChIInChI=1S/C11H12FNO3/c1-7-4-8(2-3-9(7)12)10(13-6-14)5-11(15)16/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyFUKZEHLFGWCFSR-JTQLQIEISA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
CID 105405245
(3R)-3-(3,5-difluorophenyl)-3-formamidopropanoic acid
CID 106529006
(3R)-3-(3,4-dichlorophenyl)-3-formamidopropanoic acid
CID 78961882
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
(3R)-3-formamido-3-(2-methylquinolin-6-yl)propanoic acid
CID 105378957
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
3-(ethylamino)-3-(4-fluoro-3-methylphenyl)propanamide
CID 65234003
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid?
The IUPAC name of (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid (CID 78961833) is (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid.
What is the SMILES notation for (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid?
The canonical SMILES for (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid is Cc1cc([C@H](CC(=O)O)NC=O)ccc1F.
What is the InChIKey of (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid?
The InChIKey is FUKZEHLFGWCFSR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7-4-8(2-3-9(7)12)10(13-6-14)5-11(15)16/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid?
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid is sourced from PubChem (CID 78961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).