methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate

C22H20F3NO4 — CID 45378628

IUPACmethyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccccc1C)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3NO4/c1-16-9-6-7-12-18(16)13-8-14-21(19(27)29-2,22(23,24)25)26-20(28)30-15-17-10-4-3-5-11-17/h3-7,9-12H,14-15H2,1-2H3,(H,26,28)
InChIKeyCRYFQXUCSQZWKA-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.14
Rot. Bonds5

About methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate

methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 45378628) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
PubChem CID45378628
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namemethyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccccc1C)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3NO4/c1-16-9-6-7-12-18(16)13-8-14-21(19(27)29-2,22(23,24)25)26-20(28)30-15-17-10-4-3-5-11-17/h3-7,9-12H,14-15H2,1-2H3,(H,26,28)
InChIKeyCRYFQXUCSQZWKA-UHFFFAOYSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
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
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
CID 102119263
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate?
The IUPAC name of methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate (CID 45378628) is methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate is COC(=O)C(CC#Cc1ccccc1C)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate?
The InChIKey is CRYFQXUCSQZWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-16-9-6-7-12-18(16)13-8-14-21(19(27)29-2,22(23,24)25)26-20(28)30-15-17-10-4-3-5-11-17/h3-7,9-12H,14-15H2,1-2H3,(H,26,28).
What are the key properties of methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate?
methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 419.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate is sourced from PubChem (CID 45378628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).