(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine

C16H25NO — CID 101054123

IUPAC(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine
SMILESCOC(C)(C)[C@@H]1CCCN1CC12C=CC(C=C1)C2
InChIInChI=1S/C16H25NO/c1-15(2,18-3)14-5-4-10-17(14)12-16-8-6-13(11-16)7-9-16/h6-9,13-14H,4-5,10-12H2,1-3H3/t13?,14-,16?/m0/s1
InChIKeySWQXCYQETBKMNQ-BBBYJDLNSA-N
MW247.38 g/mol
LogP3.01
Rot. Bonds4

About (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine

(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine (PubChem CID 101054123) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine
PubChem CID101054123
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine
SMILESCOC(C)(C)[C@@H]1CCCN1CC12C=CC(C=C1)C2
InChIInChI=1S/C16H25NO/c1-15(2,18-3)14-5-4-10-17(14)12-16-8-6-13(11-16)7-9-16/h6-9,13-14H,4-5,10-12H2,1-3H3/t13?,14-,16?/m0/s1
InChIKeySWQXCYQETBKMNQ-BBBYJDLNSA-N
XLogP3.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
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 (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine?
The IUPAC name of (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine (CID 101054123) is (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine.
What is the SMILES notation for (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine?
The canonical SMILES for (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine is COC(C)(C)[C@@H]1CCCN1CC12C=CC(C=C1)C2.
What is the InChIKey of (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine?
The InChIKey is SWQXCYQETBKMNQ-BBBYJDLNSA-N. The full InChI is InChI=1S/C16H25NO/c1-15(2,18-3)14-5-4-10-17(14)12-16-8-6-13(11-16)7-9-16/h6-9,13-14H,4-5,10-12H2,1-3H3/t13?,14-,16?/m0/s1.
What are the key properties of (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine?
(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine is sourced from PubChem (CID 101054123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).