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

C20H33FN2O4 — CID 155933217

IUPAC(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
SMILESC=CC[C@H]1[C@H]2[C@H](CC(OC)(OC)[C@@H]2F)C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C20H33FN2O4/c1-8-9-14-15-13(11-20(26-6,27-7)16(15)21)10-19(14,22-12(2)24)17(25)23-18(3,4)5/h8,13-16H,1,9-11H2,2-7H3,(H,22,24)(H,23,25)/t13-,14-,15+,16+,19-/m0/s1
InChIKeyUNVFTKYSXVLYCE-DBDOFBCQSA-N
MW384.49 g/mol
LogP2.34
Rot. Bonds6

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

(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide (PubChem CID 155933217) has the molecular formula C20H33FN2O4 and a molecular weight of 384.49 g/mol. Its IUPAC name is (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
PubChem CID155933217
Molecular FormulaC20H33FN2O4
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Name(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
SMILESC=CC[C@H]1[C@H]2[C@H](CC(OC)(OC)[C@@H]2F)C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C20H33FN2O4/c1-8-9-14-15-13(11-20(26-6,27-7)16(15)21)10-19(14,22-12(2)24)17(25)23-18(3,4)5/h8,13-16H,1,9-11H2,2-7H3,(H,22,24)(H,23,25)/t13-,14-,15+,16+,19-/m0/s1
InChIKeyUNVFTKYSXVLYCE-DBDOFBCQSA-N
XLogP2.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The IUPAC name of (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide (CID 155933217) is (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide.
What is the SMILES notation for (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The canonical SMILES for (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide is C=CC[C@H]1[C@H]2[C@H](CC(OC)(OC)[C@@H]2F)C[C@@]1(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The InChIKey is UNVFTKYSXVLYCE-DBDOFBCQSA-N. The full InChI is InChI=1S/C20H33FN2O4/c1-8-9-14-15-13(11-20(26-6,27-7)16(15)21)10-19(14,22-12(2)24)17(25)23-18(3,4)5/h8,13-16H,1,9-11H2,2-7H3,(H,22,24)(H,23,25)/t13-,14-,15+,16+,19-/m0/s1.
What are the key properties of (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide has a molecular weight of 384.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide is sourced from PubChem (CID 155933217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).