3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid

C16H19ClFNO3 — CID 122066882

IUPAC3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(c2cccc(Cl)c2F)CCCC1
InChIInChI=1S/C16H19ClFNO3/c1-10(15(21)22)14(20)19-9-16(7-2-3-8-16)11-5-4-6-12(17)13(11)18/h4-6,10H,2-3,7-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyXVOBBICXTSMKFT-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.13
Rot. Bonds5

About 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid

3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066882) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066882
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(c2cccc(Cl)c2F)CCCC1
InChIInChI=1S/C16H19ClFNO3/c1-10(15(21)22)14(20)19-9-16(7-2-3-8-16)11-5-4-6-12(17)13(11)18/h4-6,10H,2-3,7-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyXVOBBICXTSMKFT-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066556
(2S)-2-amino-N-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]propanamide;hydrochloride
CID 119312905
N-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]cyclopropanamine
CID 82805310
2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid
CID 122066718
N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
CID 82806113
1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 97351106
(2R)-2-amino-N-[[1-(3-chlorophenyl)cyclopentyl]methyl]propanamide;hydrochloride
CID 119303910
N-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120972372
(2R)-2-amino-N-[(1-phenylcycloheptyl)methyl]propanamide;hydrochloride
CID 119316389
(2R)-2-amino-N-[(1-thiophen-2-ylcyclohexyl)methyl]propanamide
CID 119332541
3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114899076
1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
CID 82802680

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid (CID 122066882) is 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC1(c2cccc(Cl)c2F)CCCC1.
What is the InChIKey of 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XVOBBICXTSMKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-10(15(21)22)14(20)19-9-16(7-2-3-8-16)11-5-4-6-12(17)13(11)18/h4-6,10H,2-3,7-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 327.78 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).