[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate

C19H15F6NO4 — CID 123792334

IUPAC[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO4/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)30-15-8-13(18(20,21)22)7-14(9-15)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyGMMZDQLFQTUVOK-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.94
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate

[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 123792334) has the molecular formula C19H15F6NO4 and a molecular weight of 435.32 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID123792334
Molecular FormulaC19H15F6NO4
Molecular Weight435.32 g/mol
Exact Mass435.09
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO4/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)30-15-8-13(18(20,21)22)7-14(9-15)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyGMMZDQLFQTUVOK-UHFFFAOYSA-N
XLogP4.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-bis(trifluoromethyl)phenyl] 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

(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
CID 102434965
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
phenyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethylamino]propanoate
CID 175023346

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate (CID 123792334) is [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GMMZDQLFQTUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO4/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)30-15-8-13(18(20,21)22)7-14(9-15)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate?
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 435.32 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 123792334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).