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

C20H27N3O3 — CID 155565916

IUPAC(1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]1O2
InChIInChI=1S/C20H27N3O3/c24-19(21-11-14-6-2-1-3-7-14)17-10-16-12-23(13-18(17)26-16)20(25)22-15-8-4-5-9-15/h1-3,6-7,15-18H,4-5,8-13H2,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyUEYJOBCOIPURRQ-BZSNNMDCSA-N
MW357.45 g/mol
LogP2.04
Rot. Bonds4

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

(1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155565916) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155565916
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]1O2
InChIInChI=1S/C20H27N3O3/c24-19(21-11-14-6-2-1-3-7-14)17-10-16-12-23(13-18(17)26-16)20(25)22-15-8-4-5-9-15/h1-3,6-7,15-18H,4-5,8-13H2,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyUEYJOBCOIPURRQ-BZSNNMDCSA-N
XLogP2.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155565916) is (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is O=C(NCc1ccccc1)[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is UEYJOBCOIPURRQ-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-19(21-11-14-6-2-1-3-7-14)17-10-16-12-23(13-18(17)26-16)20(25)22-15-8-4-5-9-15/h1-3,6-7,15-18H,4-5,8-13H2,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1.
What are the key properties of (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155565916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).