4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid

C14H18FNO3 — CID 81369898

IUPAC4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)CC(C)(C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-9(10-5-4-6-11(15)7-10)16-12(17)8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyCVRSUKUKVYIDAT-SECBINFHSA-N
MW267.30 g/mol
LogP2.50
Rot. Bonds5

About 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 81369898) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID81369898
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)CC(C)(C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-9(10-5-4-6-11(15)7-10)16-12(17)8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyCVRSUKUKVYIDAT-SECBINFHSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81369534
2-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81365784
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940549
4-amino-N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentanamide
CID 81366180
N-[(1S)-1-(3-fluorophenyl)ethyl]butanamide
CID 81366054
2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid
CID 81407790
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81366330
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
N-[1-(3-fluorophenyl)ethyl]-5-hydroxypentanamide
CID 79199383
N-[(1R)-1-(3-fluorophenyl)ethyl]-2-(propylamino)acetamide
CID 81365152
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
CID 116908326

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 81369898) is 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid is C[C@@H](NC(=O)CC(C)(C)C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is CVRSUKUKVYIDAT-SECBINFHSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(10-5-4-6-11(15)7-10)16-12(17)8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 81369898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).