methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate

C14H14F3NO4 — CID 14561229

IUPACmethyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c1-3-13(11(19)21-2,14(15,16)17)18-12(20)22-9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,18,20)
InChIKeyADWHPWIWBDGZRI-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate

methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate (PubChem CID 14561229) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
PubChem CID14561229
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c1-3-13(11(19)21-2,14(15,16)17)18-12(20)22-9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,18,20)
InChIKeyADWHPWIWBDGZRI-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 167527436
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate (CID 14561229) is methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate is C=CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate?
The InChIKey is ADWHPWIWBDGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-13(11(19)21-2,14(15,16)17)18-12(20)22-9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,18,20).
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate?
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate has a molecular weight of 317.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 14561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).