tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate

C18H20N2O3 — CID 134274886

IUPACtert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(C=O)nc2)cc1
InChIInChI=1S/C18H20N2O3/c1-18(2,3)23-17(22)20-10-13-4-6-14(7-5-13)15-8-9-16(12-21)19-11-15/h4-9,11-12H,10H2,1-3H3,(H,20,22)
InChIKeyJXXYVZYRDDEVBS-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate (PubChem CID 134274886) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
PubChem CID134274886
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nametert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(C=O)nc2)cc1
InChIInChI=1S/C18H20N2O3/c1-18(2,3)23-17(22)20-10-13-4-6-14(7-5-13)15-8-9-16(12-21)19-11-15/h4-9,11-12H,10H2,1-3H3,(H,20,22)
InChIKeyJXXYVZYRDDEVBS-UHFFFAOYSA-N
XLogP3.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
CID 141329791
tert-butyl N-[[4-[(1,3-thiazol-5-ylmethylamino)methyl]phenyl]methyl]carbamate
CID 107244246
tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate
CID 107244277
tert-butyl N-[[4-(3-methoxy-2-pyridinyl)phenyl]methyl]carbamate
CID 171625964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate (CID 134274886) is tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(C=O)nc2)cc1.
What is the InChIKey of tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate?
The InChIKey is JXXYVZYRDDEVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2,3)23-17(22)20-10-13-4-6-14(7-5-13)15-8-9-16(12-21)19-11-15/h4-9,11-12H,10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate is sourced from PubChem (CID 134274886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).