methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate

C25H34F3N3O6 — CID 163377274

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=CC[C@@H]1CCCN1c1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H34F3N3O6/c1-9-11-15-12-10-13-30(15)19-16(25(26,27)28)14-17(18(29-19)20(32)35-8)31(21(33)36-23(2,3)4)22(34)37-24(5,6)7/h9,14-15H,1,10-13H2,2-8H3/t15-/m1/s1
InChIKeyWKJQVPVABOSGPX-OAHLLOKOSA-N
MW529.56 g/mol
LogP6.11
Rot. Bonds5

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 163377274) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID163377274
Molecular FormulaC25H34F3N3O6
Molecular Weight529.56 g/mol
Exact Mass529.24
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=CC[C@@H]1CCCN1c1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H34F3N3O6/c1-9-11-15-12-10-13-30(15)19-16(25(26,27)28)14-17(18(29-19)20(32)35-8)31(21(33)36-23(2,3)4)22(34)37-24(5,6)7/h9,14-15H,1,10-13H2,2-8H3/t15-/m1/s1
InChIKeyWKJQVPVABOSGPX-OAHLLOKOSA-N
XLogP6.11
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate (CID 163377274) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate is C=CC[C@@H]1CCCN1c1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is WKJQVPVABOSGPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H34F3N3O6/c1-9-11-15-12-10-13-30(15)19-16(25(26,27)28)14-17(18(29-19)20(32)35-8)31(21(33)36-23(2,3)4)22(34)37-24(5,6)7/h9,14-15H,1,10-13H2,2-8H3/t15-/m1/s1.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 163377274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).