[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate

C15H24N2O2 — CID 58790192

IUPAC[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)C#C[C@@H]1C[C@H](OC(=O)N2CCCC2)CN1
InChIInChI=1S/C15H24N2O2/c1-15(2,3)7-6-12-10-13(11-16-12)19-14(18)17-8-4-5-9-17/h12-13,16H,4-5,8-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyATERMHQLKGPPSZ-OLZOCXBDSA-N
MW264.37 g/mol
LogP2.00
Rot. Bonds1

About [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate

[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate (PubChem CID 58790192) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate
PubChem CID58790192
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)C#C[C@@H]1C[C@H](OC(=O)N2CCCC2)CN1
InChIInChI=1S/C15H24N2O2/c1-15(2,3)7-6-12-10-13(11-16-12)19-14(18)17-8-4-5-9-17/h12-13,16H,4-5,8-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyATERMHQLKGPPSZ-OLZOCXBDSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate (CID 58790192) is [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate is CC(C)(C)C#C[C@@H]1C[C@H](OC(=O)N2CCCC2)CN1.
What is the InChIKey of [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
The InChIKey is ATERMHQLKGPPSZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-15(2,3)7-6-12-10-13(11-16-12)19-14(18)17-8-4-5-9-17/h12-13,16H,4-5,8-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate has a molecular weight of 264.37 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 58790192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).