(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C13H19NO3 — CID 98475677

IUPAC(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCCCNC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C13H19NO3/c1-2-3-4-14-12(15)10-7-5-8-9(6-7)17-13(16)11(8)10/h7-11H,2-6H2,1H3,(H,14,15)/t7-,8-,9+,10-,11-/m0/s1
InChIKeyWLEGEGSGFTYHMK-HHKYUTTNSA-N
MW237.30 g/mol
LogP1.10
Rot. Bonds4

About (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 98475677) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID98475677
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCCCNC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C13H19NO3/c1-2-3-4-14-12(15)10-7-5-8-9(6-7)17-13(16)11(8)10/h7-11H,2-6H2,1H3,(H,14,15)/t7-,8-,9+,10-,11-/m0/s1
InChIKeyWLEGEGSGFTYHMK-HHKYUTTNSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 98475677) is (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CCCCNC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is WLEGEGSGFTYHMK-HHKYUTTNSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-14-12(15)10-7-5-8-9(6-7)17-13(16)11(8)10/h7-11H,2-6H2,1H3,(H,14,15)/t7-,8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 237.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 98475677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).