tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate

C18H20N2O4 — CID 84820138

IUPACtert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)Oc1cccnc1Cc1ccccc1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(22)20-16(21)23-15-10-7-11-19-14(15)12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H,20,21,22)
InChIKeyWKOUJAJBDIMBGV-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate

tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate (PubChem CID 84820138) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
PubChem CID84820138
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)Oc1cccnc1Cc1ccccc1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(22)20-16(21)23-15-10-7-11-19-14(15)12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H,20,21,22)
InChIKeyWKOUJAJBDIMBGV-UHFFFAOYSA-N
XLogP3.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
CID 170962656
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl N-[[4-(3-methoxy-2-pyridinyl)phenyl]methyl]carbamate
CID 171625964
3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68624848
tert-butyl N-[2-methyl-1-[(3-methylselanyl-2-pyridinyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 171564447
tert-butyl N-[[4-[[(2-methylpyridine-3-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 142274095
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[2-methyl-1-[(2-phenylacetyl)amino]prop-1-enyl]carbamate
CID 176957250
(Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-2-enoic acid
CID 15408414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate (CID 84820138) is tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)Oc1cccnc1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate?
The InChIKey is WKOUJAJBDIMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)24-17(22)20-16(21)23-15-10-7-11-19-14(15)12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate?
tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate has a molecular weight of 328.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate is sourced from PubChem (CID 84820138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).