(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide

C18H28N2O3 — CID 155933220

IUPAC(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
SMILESC=CC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-6-7-15-14-9-13(22)8-12(14)10-18(15,19-11(2)21)16(23)20-17(3,4)5/h6,12,14-15H,1,7-10H2,2-5H3,(H,19,21)(H,20,23)/t12-,14-,15+,18+/m1/s1
InChIKeyOTECAPSLHBDLMO-TXPWEPMLSA-N
MW320.43 g/mol
LogP1.97
Rot. Bonds4

About (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide

(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide (PubChem CID 155933220) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
PubChem CID155933220
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
SMILESC=CC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-6-7-15-14-9-13(22)8-12(14)10-18(15,19-11(2)21)16(23)20-17(3,4)5/h6,12,14-15H,1,7-10H2,2-5H3,(H,19,21)(H,20,23)/t12-,14-,15+,18+/m1/s1
InChIKeyOTECAPSLHBDLMO-TXPWEPMLSA-N
XLogP1.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The IUPAC name of (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide (CID 155933220) is (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide.
What is the SMILES notation for (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The canonical SMILES for (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide is C=CC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The InChIKey is OTECAPSLHBDLMO-TXPWEPMLSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-7-15-14-9-13(22)8-12(14)10-18(15,19-11(2)21)16(23)20-17(3,4)5/h6,12,14-15H,1,7-10H2,2-5H3,(H,19,21)(H,20,23)/t12-,14-,15+,18+/m1/s1.
What are the key properties of (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide is sourced from PubChem (CID 155933220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).