(3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C15H29N — CID 10353560

IUPAC(3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIInChI=1S/C15H29N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyHDOOWYGBFWMHAV-RRFJBIMHSA-N
MW223.40 g/mol
LogP4.36
Rot. Bonds6

About (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 10353560) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID10353560
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name(3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIInChI=1S/C15H29N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyHDOOWYGBFWMHAV-RRFJBIMHSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 10353560) is (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12.
What is the InChIKey of (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is HDOOWYGBFWMHAV-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H29N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 223.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 10353560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).