tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate

C14H18ClN3O3 — CID 146611006

IUPACtert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nc(Cl)cc2c1CNC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClN3O3/c1-14(2,3)21-13(20)18(4)7-10-9-6-16-12(19)8(9)5-11(15)17-10/h5H,6-7H2,1-4H3,(H,16,19)
InChIKeyNCMZYUXWEFNRMC-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate

tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate (PubChem CID 146611006) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate
PubChem CID146611006
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nametert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nc(Cl)cc2c1CNC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClN3O3/c1-14(2,3)21-13(20)18(4)7-10-9-6-16-12(19)8(9)5-11(15)17-10/h5H,6-7H2,1-4H3,(H,16,19)
InChIKeyNCMZYUXWEFNRMC-UHFFFAOYSA-N
XLogP2.35
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 157038871
tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate
CID 46901209
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
CID 164902732
tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate
CID 59564320
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
tert-butyl N-[(5-bromo-2-methyl-1,3-oxazol-4-yl)methyl]-N-methylcarbamate
CID 164902574
tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 167515004
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate (CID 146611006) is tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate is CN(Cc1nc(Cl)cc2c1CNC2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate?
The InChIKey is NCMZYUXWEFNRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-14(2,3)21-13(20)18(4)7-10-9-6-16-12(19)8(9)5-11(15)17-10/h5H,6-7H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate has a molecular weight of 311.77 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 146611006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).