tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H35N3O5 — CID 175054693

IUPACtert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC1=C(C2=CCN(C(=O)OC(C)(C)C)CC2)CNC(NC(=O)OC(C)(C)C)=C1
InChIInChI=1S/C22H35N3O5/c1-8-28-17-13-18(24-19(26)29-21(2,3)4)23-14-16(17)15-9-11-25(12-10-15)20(27)30-22(5,6)7/h9,13,23H,8,10-12,14H2,1-7H3,(H,24,26)
InChIKeyQZMDDWLNUHYKLT-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175054693) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175054693
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC1=C(C2=CCN(C(=O)OC(C)(C)C)CC2)CNC(NC(=O)OC(C)(C)C)=C1
InChIInChI=1S/C22H35N3O5/c1-8-28-17-13-18(24-19(26)29-21(2,3)4)23-14-16(17)15-9-11-25(12-10-15)20(27)30-22(5,6)7/h9,13,23H,8,10-12,14H2,1-7H3,(H,24,26)
InChIKeyQZMDDWLNUHYKLT-UHFFFAOYSA-N
XLogP3.81
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

6-amino-4-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylic acid
CID 138674685
tert-butyl 6-amino-4-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
CID 138674740
tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175050397
tert-butyl 4-(6-amino-4-cyclopropyloxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175051576
tert-butyl 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxy-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175056864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175054693) is tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC1=C(C2=CCN(C(=O)OC(C)(C)C)CC2)CNC(NC(=O)OC(C)(C)C)=C1.
What is the InChIKey of tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QZMDDWLNUHYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-8-28-17-13-18(24-19(26)29-21(2,3)4)23-14-16(17)15-9-11-25(12-10-15)20(27)30-22(5,6)7/h9,13,23H,8,10-12,14H2,1-7H3,(H,24,26).
What are the key properties of tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydropyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175054693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).