tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate

C17H34N4O2 — CID 102730293

IUPACtert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate
SMILESCN1C2CCC1CN(C(CN)CCNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)19-9-7-14(11-18)21-10-8-13-5-6-15(12-21)20(13)4/h13-15H,5-12,18H2,1-4H3,(H,19,22)
InChIKeyGOUOBCFYMRTDAW-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.40
Rot. Bonds5

About tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate

tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate (PubChem CID 102730293) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate
PubChem CID102730293
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate
SMILESCN1C2CCC1CN(C(CN)CCNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)19-9-7-14(11-18)21-10-8-13-5-6-15(12-21)20(13)4/h13-15H,5-12,18H2,1-4H3,(H,19,22)
InChIKeyGOUOBCFYMRTDAW-UHFFFAOYSA-N
XLogP1.40
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate (CID 102730293) is tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate is CN1C2CCC1CN(C(CN)CCNC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate?
The InChIKey is GOUOBCFYMRTDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)19-9-7-14(11-18)21-10-8-13-5-6-15(12-21)20(13)4/h13-15H,5-12,18H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate?
tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate is sourced from PubChem (CID 102730293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).