(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid

C11H16F3NO4S — CID 167728440

IUPAC(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(C(=O)O)CS[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4S/c1-9(2,3)19-8(18)15-10(7(16)17)4-6(20-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t6-,10-/m0/s1
InChIKeyIJMIAPWOQZXZME-WKEGUHRASA-N
MW315.31 g/mol
LogP2.40
Rot. Bonds2

About (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid

(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid (PubChem CID 167728440) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
PubChem CID167728440
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Name(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(C(=O)O)CS[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4S/c1-9(2,3)19-8(18)15-10(7(16)17)4-6(20-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t6-,10-/m0/s1
InChIKeyIJMIAPWOQZXZME-WKEGUHRASA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936567
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 177032527
4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylic acid
CID 19003581
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid (CID 167728440) is (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid is CC(C)(C)OC(=O)N[C@]1(C(=O)O)CS[C@H](C(F)(F)F)C1.
What is the InChIKey of (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid?
The InChIKey is IJMIAPWOQZXZME-WKEGUHRASA-N. The full InChI is InChI=1S/C11H16F3NO4S/c1-9(2,3)19-8(18)15-10(7(16)17)4-6(20-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t6-,10-/m0/s1.
What are the key properties of (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid?
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 167728440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).