tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate

C18H20N2O3 — CID 89294160

IUPACtert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1ncccc1C=O
InChIInChI=1S/C18H20N2O3/c1-18(2,3)23-17(22)20(12-14-8-5-4-6-9-14)16-15(13-21)10-7-11-19-16/h4-11,13H,12H2,1-3H3
InChIKeyXZRMCEPTNGEAAC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate

tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate (PubChem CID 89294160) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
PubChem CID89294160
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nametert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1ncccc1C=O
InChIInChI=1S/C18H20N2O3/c1-18(2,3)23-17(22)20(12-14-8-5-4-6-9-14)16-15(13-21)10-7-11-19-16/h4-11,13H,12H2,1-3H3
InChIKeyXZRMCEPTNGEAAC-UHFFFAOYSA-N
XLogP3.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 58259470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate (CID 89294160) is tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)c1ncccc1C=O.
What is the InChIKey of tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate?
The InChIKey is XZRMCEPTNGEAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2,3)23-17(22)20(12-14-8-5-4-6-9-14)16-15(13-21)10-7-11-19-16/h4-11,13H,12H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate?
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate has a molecular weight of 312.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate is sourced from PubChem (CID 89294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).