(3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C15H27N — CID 11117609

IUPAC(3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCC/C=C/[C@H]1CC[C@@H]2CC[C@@H](C)N21
InChIInChI=1S/C15H27N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h7-8,13-15H,3-6,9-12H2,1-2H3/b8-7+/t13-,14+,15+/m1/s1
InChIKeyJJVZHKISMWCNGT-GCKSTJDKSA-N
MW221.39 g/mol
LogP4.14
Rot. Bonds5

About (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 11117609) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID11117609
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name(3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCC/C=C/[C@H]1CC[C@@H]2CC[C@@H](C)N21
InChIInChI=1S/C15H27N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h7-8,13-15H,3-6,9-12H2,1-2H3/b8-7+/t13-,14+,15+/m1/s1
InChIKeyJJVZHKISMWCNGT-GCKSTJDKSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 11117609) is (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCCC/C=C/[C@H]1CC[C@@H]2CC[C@@H](C)N21.
What is the InChIKey of (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is JJVZHKISMWCNGT-GCKSTJDKSA-N. The full InChI is InChI=1S/C15H27N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h7-8,13-15H,3-6,9-12H2,1-2H3/b8-7+/t13-,14+,15+/m1/s1.
What are the key properties of (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 221.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S)-3-[(E)-hept-1-enyl]-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 11117609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).