(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C20H37NO5 — CID 90181875

IUPAC(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCCCOC[C@H]1[C@@H](OCCCC)C[C@@H]2[C@H](C(OCC)OCC)C(=O)N21
InChIInChI=1S/C20H37NO5/c1-5-9-11-23-14-16-17(26-12-10-6-2)13-15-18(19(22)21(15)16)20(24-7-3)25-8-4/h15-18,20H,5-14H2,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyAHSLGZYPFZQACY-OWSLCNJRSA-N
MW371.52 g/mol
LogP2.99
Rot. Bonds14

About (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 90181875) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID90181875
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCCCOC[C@H]1[C@@H](OCCCC)C[C@@H]2[C@H](C(OCC)OCC)C(=O)N21
InChIInChI=1S/C20H37NO5/c1-5-9-11-23-14-16-17(26-12-10-6-2)13-15-18(19(22)21(15)16)20(24-7-3)25-8-4/h15-18,20H,5-14H2,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyAHSLGZYPFZQACY-OWSLCNJRSA-N
XLogP2.99
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 90181875) is (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CCCCOC[C@H]1[C@@H](OCCCC)C[C@@H]2[C@H](C(OCC)OCC)C(=O)N21.
What is the InChIKey of (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is AHSLGZYPFZQACY-OWSLCNJRSA-N. The full InChI is InChI=1S/C20H37NO5/c1-5-9-11-23-14-16-17(26-12-10-6-2)13-15-18(19(22)21(15)16)20(24-7-3)25-8-4/h15-18,20H,5-14H2,1-4H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 371.52 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 90181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).