(3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol

C13H27NO — CID 59660035

IUPAC(3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol
SMILESCCCC[C@@H](O)[C@H](C(C)C)N1CCCC1
InChIInChI=1S/C13H27NO/c1-4-5-8-12(15)13(11(2)3)14-9-6-7-10-14/h11-13,15H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyZRVFWRNEKRABSO-OLZOCXBDSA-N
MW213.36 g/mol
LogP2.66
Rot. Bonds6

About (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol

(3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol (PubChem CID 59660035) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol.

Molecular Properties

Compound Name(3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol
PubChem CID59660035
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol
SMILESCCCC[C@@H](O)[C@H](C(C)C)N1CCCC1
InChIInChI=1S/C13H27NO/c1-4-5-8-12(15)13(11(2)3)14-9-6-7-10-14/h11-13,15H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyZRVFWRNEKRABSO-OLZOCXBDSA-N
XLogP2.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol?
The IUPAC name of (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol (CID 59660035) is (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol.
What is the SMILES notation for (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol?
The canonical SMILES for (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol is CCCC[C@@H](O)[C@H](C(C)C)N1CCCC1.
What is the InChIKey of (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol?
The InChIKey is ZRVFWRNEKRABSO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-5-8-12(15)13(11(2)3)14-9-6-7-10-14/h11-13,15H,4-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol?
(3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol has a molecular weight of 213.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methyl-3-pyrrolidin-1-yloctan-4-ol is sourced from PubChem (CID 59660035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).