(3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide

C17H29N3O2 — CID 146282534

IUPAC(3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
SMILESC=CCC1[C@@H]2CNC[C@@H]2CC1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-6-7-14-13-10-18-9-12(13)8-17(14,19-11(2)21)15(22)20-16(3,4)5/h6,12-14,18H,1,7-10H2,2-5H3,(H,19,21)(H,20,22)/t12-,13+,14?,17?/m0/s1
InChIKeyYIVOKLZMLSOAFO-WIJYIZELSA-N
MW307.44 g/mol
LogP1.21
Rot. Bonds4

About (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide

(3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide (PubChem CID 146282534) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
PubChem CID146282534
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
SMILESC=CCC1[C@@H]2CNC[C@@H]2CC1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-6-7-14-13-10-18-9-12(13)8-17(14,19-11(2)21)15(22)20-16(3,4)5/h6,12-14,18H,1,7-10H2,2-5H3,(H,19,21)(H,20,22)/t12-,13+,14?,17?/m0/s1
InChIKeyYIVOKLZMLSOAFO-WIJYIZELSA-N
XLogP1.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide (CID 146282534) is (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide is C=CCC1[C@@H]2CNC[C@@H]2CC1(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
The InChIKey is YIVOKLZMLSOAFO-WIJYIZELSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-7-14-13-10-18-9-12(13)8-17(14,19-11(2)21)15(22)20-16(3,4)5/h6,12-14,18H,1,7-10H2,2-5H3,(H,19,21)(H,20,22)/t12-,13+,14?,17?/m0/s1.
What are the key properties of (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
(3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetamido-N-tert-butyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide is sourced from PubChem (CID 146282534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).