(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine

C9H17N — CID 166075509

IUPAC(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@@H]1CNCC1(C)C
InChIInChI=1S/C9H17N/c1-7(2)8-5-10-6-9(8,3)4/h8,10H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyPLGCIJFLXKZJQS-QMMMGPOBSA-N
MW139.24 g/mol
LogP1.81
Rot. Bonds1

About (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine

(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine (PubChem CID 166075509) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine
PubChem CID166075509
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@@H]1CNCC1(C)C
InChIInChI=1S/C9H17N/c1-7(2)8-5-10-6-9(8,3)4/h8,10H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyPLGCIJFLXKZJQS-QMMMGPOBSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine?
The IUPAC name of (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine (CID 166075509) is (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine is C=C(C)[C@@H]1CNCC1(C)C.
What is the InChIKey of (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine?
The InChIKey is PLGCIJFLXKZJQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N/c1-7(2)8-5-10-6-9(8,3)4/h8,10H,1,5-6H2,2-4H3/t8-/m0/s1.
What are the key properties of (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine?
(4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine has a molecular weight of 139.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 166075509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).