methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate

C18H16F3NO4 — CID 135013590

IUPACmethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C(=O)OCc1ccccc1)C(CC#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C18H16F3NO4/c1-4-11-17(15(23)25-3,18(19,20)21)22(12-5-2)16(24)26-13-14-9-7-6-8-10-14/h1-2,6-10H,11-13H2,3H3
InChIKeyHJISYEPVCQZCSX-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate

methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 135013590) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
PubChem CID135013590
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C(=O)OCc1ccccc1)C(CC#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C18H16F3NO4/c1-4-11-17(15(23)25-3,18(19,20)21)22(12-5-2)16(24)26-13-14-9-7-6-8-10-14/h1-2,6-10H,11-13H2,3H3
InChIKeyHJISYEPVCQZCSX-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The IUPAC name of methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate (CID 135013590) is methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate is C#CCN(C(=O)OCc1ccccc1)C(CC#C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The InChIKey is HJISYEPVCQZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-4-11-17(15(23)25-3,18(19,20)21)22(12-5-2)16(24)26-13-14-9-7-6-8-10-14/h1-2,6-10H,11-13H2,3H3.
What are the key properties of methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 367.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate is sourced from PubChem (CID 135013590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).