(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide

C17H24N2O2 — CID 175950100

IUPAC(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1OC[C@H]2C[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)18-16(20)15-14-9-13(11-21-15)19(14)10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,18,20)/t13-,14+,15+/m1/s1
InChIKeyRVDWBGAZMYCCDD-ILXRZTDVSA-N
MW288.39 g/mol
LogP1.94
Rot. Bonds3

About (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide

(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 175950100) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide
PubChem CID175950100
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1OC[C@H]2C[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)18-16(20)15-14-9-13(11-21-15)19(14)10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,18,20)/t13-,14+,15+/m1/s1
InChIKeyRVDWBGAZMYCCDD-ILXRZTDVSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
CID 175950094
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl)acetic acid
CID 83489066
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-2,2-dimethylbutanoic acid
CID 122084433
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119886014
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
1-benzyl-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
CID 122391556

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide (CID 175950100) is (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide is CC(C)(C)NC(=O)[C@H]1OC[C@H]2C[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide?
The InChIKey is RVDWBGAZMYCCDD-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)18-16(20)15-14-9-13(11-21-15)19(14)10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,18,20)/t13-,14+,15+/m1/s1.
What are the key properties of (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide?
(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 175950100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).