methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate

C17H22N2O5 — CID 157038871

IUPACmethyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)c2c(c1)C(=O)NC2
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19(4)9-11-6-10(15(21)23-5)7-12-13(11)8-18-14(12)20/h6-7H,8-9H2,1-5H3,(H,18,20)
InChIKeyGZWJJFSWBBOZNA-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.08
Rot. Bonds3

About methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate

methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate (PubChem CID 157038871) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate
PubChem CID157038871
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)c2c(c1)C(=O)NC2
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19(4)9-11-6-10(15(21)23-5)7-12-13(11)8-18-14(12)20/h6-7H,8-9H2,1-5H3,(H,18,20)
InChIKeyGZWJJFSWBBOZNA-UHFFFAOYSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate
CID 146611006
tert-butyl N-[[6-[cyclopropyl(methyl)amino]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
CID 167495369
tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
CID 146593158
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
CID 59700598
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
CID 146223428
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate (CID 157038871) is methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate is COC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)c2c(c1)C(=O)NC2.
What is the InChIKey of methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate?
The InChIKey is GZWJJFSWBBOZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19(4)9-11-6-10(15(21)23-5)7-12-13(11)8-18-14(12)20/h6-7H,8-9H2,1-5H3,(H,18,20).
What are the key properties of methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate?
methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 157038871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).