benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate

C24H33N3O5 — CID 23447304

IUPACbenzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2C=CN(C(=O)OCc3ccccc3)CC2=O)CC1
InChIInChI=1S/C24H33N3O5/c1-24(2,3)32-22(29)25-20-11-9-18(10-12-20)15-26-13-14-27(16-21(26)28)23(30)31-17-19-7-5-4-6-8-19/h4-8,13-14,18,20H,9-12,15-17H2,1-3H3,(H,25,29)
InChIKeyQXCKRMLDBZHOFH-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.02
Rot. Bonds5

About benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate

benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate (PubChem CID 23447304) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
PubChem CID23447304
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namebenzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2C=CN(C(=O)OCc3ccccc3)CC2=O)CC1
InChIInChI=1S/C24H33N3O5/c1-24(2,3)32-22(29)25-20-11-9-18(10-12-20)15-26-13-14-27(16-21(26)28)23(30)31-17-19-7-5-4-6-8-19/h4-8,13-14,18,20H,9-12,15-17H2,1-3H3,(H,25,29)
InChIKeyQXCKRMLDBZHOFH-UHFFFAOYSA-N
XLogP4.02
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate (CID 23447304) is benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate is CC(C)(C)OC(=O)NC1CCC(CN2C=CN(C(=O)OCc3ccccc3)CC2=O)CC1.
What is the InChIKey of benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The InChIKey is QXCKRMLDBZHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-24(2,3)32-22(29)25-20-11-9-18(10-12-20)15-26-13-14-27(16-21(26)28)23(30)31-17-19-7-5-4-6-8-19/h4-8,13-14,18,20H,9-12,15-17H2,1-3H3,(H,25,29).
What are the key properties of benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 23447304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).