(2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol

C15H29NO — CID 12049951

IUPAC(2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol
SMILESC[C@H](O)CCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIInChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyMZVMQPFTTQKLEJ-BYNSBNAKSA-N
MW239.40 g/mol
LogP3.33
Rot. Bonds6

About (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol

(2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol (PubChem CID 12049951) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol.

Molecular Properties

Compound Name(2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol
PubChem CID12049951
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol
SMILESC[C@H](O)CCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIInChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyMZVMQPFTTQKLEJ-BYNSBNAKSA-N
XLogP3.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol?
The IUPAC name of (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol (CID 12049951) is (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol.
What is the SMILES notation for (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol?
The canonical SMILES for (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol is C[C@H](O)CCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12.
What is the InChIKey of (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol?
The InChIKey is MZVMQPFTTQKLEJ-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol?
(2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol has a molecular weight of 239.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol is sourced from PubChem (CID 12049951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).