(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C19H27N3O3 — CID 133135744

IUPAC(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2C[C@@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C19H27N3O3/c1-13(2)9-21-19(24)22-11-15-8-16(17(12-22)25-15)18(23)20-10-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+,17-/m0/s1
InChIKeyHLEIMESYMLQAQC-BBWFWOEESA-N
MW345.44 g/mol
LogP1.76
Rot. Bonds5

About (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 133135744) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID133135744
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2C[C@@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C19H27N3O3/c1-13(2)9-21-19(24)22-11-15-8-16(17(12-22)25-15)18(23)20-10-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+,17-/m0/s1
InChIKeyHLEIMESYMLQAQC-BBWFWOEESA-N
XLogP1.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R,6R)-N-benzyl-3-ethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140006
(1S,5R,6R)-6-N-(2-methylpropyl)-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133139534
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 134071828
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
6-N-methyl-3-N-[(2-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 131658081
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155845034
(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155859930
(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142330
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 133135744) is (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CC(C)CNC(=O)N1C[C@@H]2C[C@@H](C(=O)NCc3ccccc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is HLEIMESYMLQAQC-BBWFWOEESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)9-21-19(24)22-11-15-8-16(17(12-22)25-15)18(23)20-10-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+,17-/m0/s1.
What are the key properties of (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 133135744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).