tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C29H45N3O3 — CID 71732264

IUPACtert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N3O3/c1-21(2)17-23(31-28(34)35-29(3,4)5)13-9-16-27(33)30-24-18-25-14-10-15-26(19-24)32(25)20-22-11-7-6-8-12-22/h6-9,11-13,21,23-26H,10,14-20H2,1-5H3,(H,30,33)(H,31,34)/b13-9+/t23-,24?,25-,26+/m1/s1
InChIKeyHIBZQVSUZVDHSV-NUZIZTSVSA-N
MW483.70 g/mol
LogP5.57
Rot. Bonds9

About tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 71732264) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
PubChem CID71732264
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Nametert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N3O3/c1-21(2)17-23(31-28(34)35-29(3,4)5)13-9-16-27(33)30-24-18-25-14-10-15-26(19-24)32(25)20-22-11-7-6-8-12-22/h6-9,11-13,21,23-26H,10,14-20H2,1-5H3,(H,30,33)(H,31,34)/b13-9+/t23-,24?,25-,26+/m1/s1
InChIKeyHIBZQVSUZVDHSV-NUZIZTSVSA-N
XLogP5.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid
CID 118914874
tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate
CID 58345830
tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 70894087
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936572
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 156628381
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-cyclopentyloxyacetamide
CID 71876739
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 91540229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 71732264) is tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/CC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
The InChIKey is HIBZQVSUZVDHSV-NUZIZTSVSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-21(2)17-23(31-28(34)35-29(3,4)5)13-9-16-27(33)30-24-18-25-14-10-15-26(19-24)32(25)20-22-11-7-6-8-12-22/h6-9,11-13,21,23-26H,10,14-20H2,1-5H3,(H,30,33)(H,31,34)/b13-9+/t23-,24?,25-,26+/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 483.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 71732264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).