tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate

C23H34N2O5 — CID 59275112

IUPACtert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)C2CCC(C(=O)OC(C)(C)C)CC2)ccn1
InChIInChI=1S/C23H34N2O5/c1-22(2,3)29-20(27)17-9-7-16(8-10-17)18(26)13-15-11-12-24-19(14-15)25-21(28)30-23(4,5)6/h11-12,14,16-17H,7-10,13H2,1-6H3,(H,24,25,28)
InChIKeyBTPDXDLAJQITSC-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate

tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate (PubChem CID 59275112) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate
PubChem CID59275112
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)C2CCC(C(=O)OC(C)(C)C)CC2)ccn1
InChIInChI=1S/C23H34N2O5/c1-22(2,3)29-20(27)17-9-7-16(8-10-17)18(26)13-15-11-12-24-19(14-15)25-21(28)30-23(4,5)6/h11-12,14,16-17H,7-10,13H2,1-6H3,(H,24,25,28)
InChIKeyBTPDXDLAJQITSC-UHFFFAOYSA-N
XLogP4.69
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate (CID 59275112) is tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)Nc1cc(CC(=O)C2CCC(C(=O)OC(C)(C)C)CC2)ccn1.
What is the InChIKey of tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate?
The InChIKey is BTPDXDLAJQITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-22(2,3)29-20(27)17-9-7-16(8-10-17)18(26)13-15-11-12-24-19(14-15)25-21(28)30-23(4,5)6/h11-12,14,16-17H,7-10,13H2,1-6H3,(H,24,25,28).
What are the key properties of tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate?
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59275112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).