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

C13H14F3NO4 — CID 102354501

IUPACmethyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@](C)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-12(10(18)20-2,13(14,15)16)17-11(19)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyZOHPLUHCTQKNDA-LBPRGKRZSA-N
MW305.25 g/mol
LogP2.41
Rot. Bonds4

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

methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 102354501) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID102354501
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@](C)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-12(10(18)20-2,13(14,15)16)17-11(19)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyZOHPLUHCTQKNDA-LBPRGKRZSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135404284
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
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
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (CID 102354501) is methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@](C)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZOHPLUHCTQKNDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-12(10(18)20-2,13(14,15)16)17-11(19)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 305.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102354501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).