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

C18H26N2O2 — CID 155543501

IUPAC(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CCN1C[C@@H]2C[C@H](C(=O)Nc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C18H26N2O2/c1-13(2)8-9-20-11-15-10-16(17(12-20)22-15)18(21)19-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyFZHARNNILCDPKC-ULQDDVLXSA-N
MW302.42 g/mol
LogP2.76
Rot. Bonds5

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

(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155543501) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155543501
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CCN1C[C@@H]2C[C@H](C(=O)Nc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C18H26N2O2/c1-13(2)8-9-20-11-15-10-16(17(12-20)22-15)18(21)19-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyFZHARNNILCDPKC-ULQDDVLXSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155543501) is (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CC(C)CCN1C[C@@H]2C[C@H](C(=O)Nc3ccccc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is FZHARNNILCDPKC-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)8-9-20-11-15-10-16(17(12-20)22-15)18(21)19-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155543501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).