(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid

C12H18F3NO6 — CID 171841283

IUPAC(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OCC(O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO6/c1-10(2,3)22-9(19)16-4-7(8(17)18)21-6-11(20,5-16)12(13,14)15/h7,20H,4-6H2,1-3H3,(H,17,18)/t7-,11?/m0/s1
InChIKeyHPGNATMWJXXRCL-RGENBBCFSA-N
MW329.27 g/mol
LogP1.00
Rot. Bonds1

About (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid

(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid (PubChem CID 171841283) has the molecular formula C12H18F3NO6 and a molecular weight of 329.27 g/mol. Its IUPAC name is (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid
PubChem CID171841283
Molecular FormulaC12H18F3NO6
Molecular Weight329.27 g/mol
Exact Mass329.11
IUPAC Name(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OCC(O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO6/c1-10(2,3)22-9(19)16-4-7(8(17)18)21-6-11(20,5-16)12(13,14)15/h7,20H,4-6H2,1-3H3,(H,17,18)/t7-,11?/m0/s1
InChIKeyHPGNATMWJXXRCL-RGENBBCFSA-N
XLogP1.00
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
CID 176825504
(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid
CID 171841249
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634412
(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96896254
(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66595887
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
CID 171841312
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 124643598
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996

Frequently Asked Questions

What is the IUPAC name of (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid?
The IUPAC name of (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid (CID 171841283) is (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid?
The canonical SMILES for (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OCC(O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid?
The InChIKey is HPGNATMWJXXRCL-RGENBBCFSA-N. The full InChI is InChI=1S/C12H18F3NO6/c1-10(2,3)22-9(19)16-4-7(8(17)18)21-6-11(20,5-16)12(13,14)15/h7,20H,4-6H2,1-3H3,(H,17,18)/t7-,11?/m0/s1.
What are the key properties of (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid?
(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid is sourced from PubChem (CID 171841283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).