1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol

C13H25NO — CID 175827585

IUPAC1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol
SMILESC=CCCC(O)[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C13H25NO/c1-5-6-9-12(15)11-8-7-10-14(11)13(2,3)4/h5,11-12,15H,1,6-10H2,2-4H3/t11-,12?/m0/s1
InChIKeyPUMBURBUFRESEQ-PXYINDEMSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds4

About 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol

1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol (PubChem CID 175827585) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol.

Molecular Properties

Compound Name1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol
PubChem CID175827585
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol
SMILESC=CCCC(O)[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C13H25NO/c1-5-6-9-12(15)11-8-7-10-14(11)13(2,3)4/h5,11-12,15H,1,6-10H2,2-4H3/t11-,12?/m0/s1
InChIKeyPUMBURBUFRESEQ-PXYINDEMSA-N
XLogP2.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol?
The IUPAC name of 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol (CID 175827585) is 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol.
What is the SMILES notation for 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol?
The canonical SMILES for 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol is C=CCCC(O)[C@@H]1CCCN1C(C)(C)C.
What is the InChIKey of 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol?
The InChIKey is PUMBURBUFRESEQ-PXYINDEMSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-6-9-12(15)11-8-7-10-14(11)13(2,3)4/h5,11-12,15H,1,6-10H2,2-4H3/t11-,12?/m0/s1.
What are the key properties of 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol?
1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-tert-butylpyrrolidin-2-yl]pent-4-en-1-ol is sourced from PubChem (CID 175827585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).