tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate

C18H26N2O3 — CID 142425861

IUPACtert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC(CO)N(Cc2ccccc2)CC1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)19-15-9-10-20(16(11-15)13-21)12-14-7-5-4-6-8-14/h4-8,11,16,21H,9-10,12-13H2,1-3H3,(H,19,22)
InChIKeyQETZNAWSBBVQPL-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate

tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate (PubChem CID 142425861) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate
PubChem CID142425861
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC(CO)N(Cc2ccccc2)CC1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)19-15-9-10-20(16(11-15)13-21)12-14-7-5-4-6-8-14/h4-8,11,16,21H,9-10,12-13H2,1-3H3,(H,19,22)
InChIKeyQETZNAWSBBVQPL-UHFFFAOYSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate (CID 142425861) is tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate is CC(C)(C)OC(=O)NC1=CC(CO)N(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate?
The InChIKey is QETZNAWSBBVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)19-15-9-10-20(16(11-15)13-21)12-14-7-5-4-6-8-14/h4-8,11,16,21H,9-10,12-13H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate?
tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-benzyl-6-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate is sourced from PubChem (CID 142425861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).