(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid

C14H16F3NO4 — CID 162565621

IUPAC(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid
SMILESCCC(C[C@H](OC(=O)Nc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-2-9(14(15,16)17)8-11(12(19)20)22-13(21)18-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,18,21)(H,19,20)/t9?,11-/m0/s1
InChIKeyBVKBIFXNJNYSPN-UMJHXOGRSA-N
MW319.28 g/mol
LogP3.67
Rot. Bonds6

About (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid

(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid (PubChem CID 162565621) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid
PubChem CID162565621
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid
SMILESCCC(C[C@H](OC(=O)Nc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-2-9(14(15,16)17)8-11(12(19)20)22-13(21)18-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,18,21)(H,19,20)/t9?,11-/m0/s1
InChIKeyBVKBIFXNJNYSPN-UMJHXOGRSA-N
XLogP3.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
CID 129070483
2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
CID 175889219
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
(1-anilino-1-oxobutan-2-yl) 2-(2-phenylphenyl)acetate
CID 141461347
3-methylbutyl N-phenylcarbamate
CID 69480810
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
CID 173005984
[(1S)-1-(4-fluorophenyl)ethyl] N-phenylcarbamate
CID 174582664
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid?
The IUPAC name of (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid (CID 162565621) is (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid is CCC(C[C@H](OC(=O)Nc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid?
The InChIKey is BVKBIFXNJNYSPN-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-2-9(14(15,16)17)8-11(12(19)20)22-13(21)18-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,18,21)(H,19,20)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid?
(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid has a molecular weight of 319.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 162565621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).