(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

C14H21F6NO3 — CID 90081379

IUPAC(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCC(C)(C)NC(=O)C(CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F6NO3/c1-12(2,3)21-10(22)8(4-6-13(15,16)17)9(11(23)24)5-7-14(18,19)20/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)/t8?,9-/m1/s1
InChIKeyQZINKYBSXBMMNU-YGPZHTELSA-N
MW365.31 g/mol
LogP3.90
Rot. Bonds7

About (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (PubChem CID 90081379) has the molecular formula C14H21F6NO3 and a molecular weight of 365.31 g/mol. Its IUPAC name is (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
PubChem CID90081379
Molecular FormulaC14H21F6NO3
Molecular Weight365.31 g/mol
Exact Mass365.14
IUPAC Name(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCC(C)(C)NC(=O)C(CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F6NO3/c1-12(2,3)21-10(22)8(4-6-13(15,16)17)9(11(23)24)5-7-14(18,19)20/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)/t8?,9-/m1/s1
InChIKeyQZINKYBSXBMMNU-YGPZHTELSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid with MolForge

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Related Compounds

2-(Tert-butylcarbamoyl)cyclohexanecarboxylic acid
CID 3933765
trans-2-Tert-butylcarbamoyl-cyclohexanecarboxylic acid
CID 853811
cis-N-Tert-butylhexahydrophthalamic acid
CID 853813
2-[2-(Tert-butylamino)-2-oxoethyl]-3-fluoro-3-methylbutanoic acid
CID 88273215
(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid
CID 118411540
3-(Tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 123576632
2,2,4-Trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 137446586
(2R,3R)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 144446919
2-[2-(Tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane
CID 144592690
4-[(4,4-Difluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 81930257
4-Methyl-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 81930879
4-Methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104621976

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The IUPAC name of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (CID 90081379) is (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.
What is the SMILES notation for (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The canonical SMILES for (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is CC(C)(C)NC(=O)C(CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The InChIKey is QZINKYBSXBMMNU-YGPZHTELSA-N. The full InChI is InChI=1S/C14H21F6NO3/c1-12(2,3)21-10(22)8(4-6-13(15,16)17)9(11(23)24)5-7-14(18,19)20/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)/t8?,9-/m1/s1.
What are the key properties of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid has a molecular weight of 365.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is sourced from PubChem (CID 90081379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).