(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C19H28N2O2 — CID 155569013

IUPAC(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CCN1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C19H28N2O2/c1-14(2)8-9-21-12-16-10-17(18(13-21)23-16)19(22)20-11-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22)/t16-,17-,18-/m0/s1
InChIKeyVDVKTBSRNTUVHG-BZSNNMDCSA-N
MW316.44 g/mol
LogP2.44
Rot. Bonds6

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

(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155569013) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155569013
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CCN1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C19H28N2O2/c1-14(2)8-9-21-12-16-10-17(18(13-21)23-16)19(22)20-11-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22)/t16-,17-,18-/m0/s1
InChIKeyVDVKTBSRNTUVHG-BZSNNMDCSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155569013) is (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CC(C)CCN1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is VDVKTBSRNTUVHG-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)8-9-21-12-16-10-17(18(13-21)23-16)19(22)20-11-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22)/t16-,17-,18-/m0/s1.
What are the key properties of (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 316.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155569013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).