(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C19H27N3O3 — CID 155547571

IUPAC(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC(C)C)[C@H](C2)O3)cc1
InChIInChI=1S/C19H27N3O3/c1-4-13-5-7-14(8-6-13)21-19(24)22-10-15-9-16(17(11-22)25-15)18(23)20-12(2)3/h5-8,12,15-17H,4,9-11H2,1-3H3,(H,20,23)(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyLUINNPOWWBZICB-ULQDDVLXSA-N
MW345.44 g/mol
LogP2.39
Rot. Bonds4

About (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155547571) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155547571
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC(C)C)[C@H](C2)O3)cc1
InChIInChI=1S/C19H27N3O3/c1-4-13-5-7-14(8-6-13)21-19(24)22-10-15-9-16(17(11-22)25-15)18(23)20-12(2)3/h5-8,12,15-17H,4,9-11H2,1-3H3,(H,20,23)(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyLUINNPOWWBZICB-ULQDDVLXSA-N
XLogP2.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155547571) is (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC(C)C)[C@H](C2)O3)cc1.
What is the InChIKey of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is LUINNPOWWBZICB-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-13-5-7-14(8-6-13)21-19(24)22-10-15-9-16(17(11-22)25-15)18(23)20-12(2)3/h5-8,12,15-17H,4,9-11H2,1-3H3,(H,20,23)(H,21,24)/t15-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155547571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).