tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate

C21H33N3O3 — CID 15980224

IUPACtert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CC2CN(Cc3ccccc3)CC(C1)O2
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)22-10-7-11-23-13-18-15-24(16-19(14-23)26-18)12-17-8-5-4-6-9-17/h4-6,8-9,18-19H,7,10-16H2,1-3H3,(H,22,25)
InChIKeyNAACDHOCBLRSDW-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate

tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate (PubChem CID 15980224) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
PubChem CID15980224
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CC2CN(Cc3ccccc3)CC(C1)O2
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)22-10-7-11-23-13-18-15-24(16-19(14-23)26-18)12-17-8-5-4-6-9-17/h4-6,8-9,18-19H,7,10-16H2,1-3H3,(H,22,25)
InChIKeyNAACDHOCBLRSDW-UHFFFAOYSA-N
XLogP2.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate with MolForge

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Related Compounds

[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid
CID 68520072
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 69074919
tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455618
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
CID 125130365
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate (CID 15980224) is tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CC2CN(Cc3ccccc3)CC(C1)O2.
What is the InChIKey of tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate?
The InChIKey is NAACDHOCBLRSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)22-10-7-11-23-13-18-15-24(16-19(14-23)26-18)12-17-8-5-4-6-9-17/h4-6,8-9,18-19H,7,10-16H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate?
tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate is sourced from PubChem (CID 15980224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).