methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate

C12H12F3NO4 — CID 11077150

IUPACmethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)
InChIKeyULHMLACUUBNDDD-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.02
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate

methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11077150) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11077150
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)
InChIKeyULHMLACUUBNDDD-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (CID 11077150) is methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ULHMLACUUBNDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18).
What are the key properties of methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 291.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11077150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).