methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate

C20H27ClN2O6 — CID 118125606

IUPACmethyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
SMILESC=CCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c(C(=O)OC)n1
InChIInChI=1S/C20H27ClN2O6/c1-9-10-12-11-13(14(21)15(22-12)16(24)27-8)23(17(25)28-19(2,3)4)18(26)29-20(5,6)7/h9,11H,1,10H2,2-8H3
InChIKeyOEFQBNDYIFHJRB-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.93
Rot. Bonds4

About methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate

methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate (PubChem CID 118125606) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
PubChem CID118125606
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Namemethyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
SMILESC=CCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c(C(=O)OC)n1
InChIInChI=1S/C20H27ClN2O6/c1-9-10-12-11-13(14(21)15(22-12)16(24)27-8)23(17(25)28-19(2,3)4)18(26)29-20(5,6)7/h9,11H,1,10H2,2-8H3
InChIKeyOEFQBNDYIFHJRB-UHFFFAOYSA-N
XLogP4.93
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate (CID 118125606) is methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate is C=CCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate?
The InChIKey is OEFQBNDYIFHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6/c1-9-10-12-11-13(14(21)15(22-12)16(24)27-8)23(17(25)28-19(2,3)4)18(26)29-20(5,6)7/h9,11H,1,10H2,2-8H3.
What are the key properties of methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate?
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate has a molecular weight of 426.90 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate is sourced from PubChem (CID 118125606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).