(3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol

C8H17NO2 — CID 130980736

IUPAC(3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol
SMILESCCCN1C[C@@H](O)[C@@H](O)C1C
InChIInChI=1S/C8H17NO2/c1-3-4-9-5-7(10)8(11)6(9)2/h6-8,10-11H,3-5H2,1-2H3/t6?,7-,8+/m1/s1
InChIKeyNSBROLLIVPNSHQ-VVXQKDJTSA-N
MW159.23 g/mol
LogP-0.18
Rot. Bonds2

About (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol

(3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol (PubChem CID 130980736) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol
PubChem CID130980736
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol
SMILESCCCN1C[C@@H](O)[C@@H](O)C1C
InChIInChI=1S/C8H17NO2/c1-3-4-9-5-7(10)8(11)6(9)2/h6-8,10-11H,3-5H2,1-2H3/t6?,7-,8+/m1/s1
InChIKeyNSBROLLIVPNSHQ-VVXQKDJTSA-N
XLogP-0.18
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol (CID 130980736) is (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol is CCCN1C[C@@H](O)[C@@H](O)C1C.
What is the InChIKey of (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol?
The InChIKey is NSBROLLIVPNSHQ-VVXQKDJTSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-9-5-7(10)8(11)6(9)2/h6-8,10-11H,3-5H2,1-2H3/t6?,7-,8+/m1/s1.
What are the key properties of (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol?
(3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol has a molecular weight of 159.23 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methyl-1-propylpyrrolidine-3,4-diol is sourced from PubChem (CID 130980736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).