3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid

C16H19F2NO3 — CID 122066556

IUPAC3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(c2ccc(F)cc2F)CCCC1
InChIInChI=1S/C16H19F2NO3/c1-10(15(21)22)14(20)19-9-16(6-2-3-7-16)12-5-4-11(17)8-13(12)18/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyNFYNZZMTWIQNRP-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.61
Rot. Bonds5

About 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid

3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066556) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066556
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(c2ccc(F)cc2F)CCCC1
InChIInChI=1S/C16H19F2NO3/c1-10(15(21)22)14(20)19-9-16(6-2-3-7-16)12-5-4-11(17)8-13(12)18/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyNFYNZZMTWIQNRP-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.61
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

(2R)-2-amino-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]propanamide;hydrochloride
CID 120873749
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010799
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066882
3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122008220
N-[[1-(2,4-difluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 64561227
N-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]propan-2-amine
CID 64560260
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-methyl-2-pyridin-4-ylbutanamide
CID 119036910
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-hydroxy-4-methylpentanamide
CID 75393986
(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 97064234
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
[1-(2,4-difluorophenyl)cyclobutyl]methanol
CID 83686222
(2R)-N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methoxypropanamide
CID 97330719

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid (CID 122066556) is 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC1(c2ccc(F)cc2F)CCCC1.
What is the InChIKey of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is NFYNZZMTWIQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10(15(21)22)14(20)19-9-16(6-2-3-7-16)12-5-4-11(17)8-13(12)18/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid?
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).