methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C17H28N2O5 — CID 155469341

IUPACmethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)CNC(=O)OC(C)(C)C)(CC1)CC2
InChIInChI=1S/C17H28N2O5/c1-15(2,3)24-14(22)18-11-12(20)19-17-8-5-16(6-9-17,7-10-17)13(21)23-4/h5-11H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyMQVUHINPRPBHMP-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.89
Rot. Bonds4

About methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155469341) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155469341
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)CNC(=O)OC(C)(C)C)(CC1)CC2
InChIInChI=1S/C17H28N2O5/c1-15(2,3)24-14(22)18-11-12(20)19-17-8-5-16(6-9-17,7-10-17)13(21)23-4/h5-11H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyMQVUHINPRPBHMP-UHFFFAOYSA-N
XLogP1.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 161182407
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
CID 163379804
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 155469341) is methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NC(=O)CNC(=O)OC(C)(C)C)(CC1)CC2.
What is the InChIKey of methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is MQVUHINPRPBHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-15(2,3)24-14(22)18-11-12(20)19-17-8-5-16(6-9-17,7-10-17)13(21)23-4/h5-11H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155469341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).