(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H22F3NO4 — CID 175315218

IUPAC(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCC(C)(C)C(F)(F)F
InChIInChI=1S/C13H22F3NO4/c1-8(17-10(19)21-11(2,3)4)9(18)20-7-12(5,6)13(14,15)16/h8H,7H2,1-6H3,(H,17,19)
InChIKeyDTJORAPJEKWQFW-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.03
Rot. Bonds4

About (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175315218) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175315218
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCC(C)(C)C(F)(F)F
InChIInChI=1S/C13H22F3NO4/c1-8(17-10(19)21-11(2,3)4)9(18)20-7-12(5,6)13(14,15)16/h8H,7H2,1-6H3,(H,17,19)
InChIKeyDTJORAPJEKWQFW-UHFFFAOYSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 159657876
CID 159657876
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 141480656
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 122369421
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175315218) is (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)OCC(C)(C)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DTJORAPJEKWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-8(17-10(19)21-11(2,3)4)9(18)20-7-12(5,6)13(14,15)16/h8H,7H2,1-6H3,(H,17,19).
What are the key properties of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 313.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175315218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).