(3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile

C7H12N2O — CID 118913281

IUPAC(3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile
SMILESCCN1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C7H12N2O/c1-2-9-4-6(3-8)7(10)5-9/h6-7,10H,2,4-5H2,1H3/t6-,7+/m1/s1
InChIKeyLXYJQAAZHSAODQ-RQJHMYQMSA-N
MW140.19 g/mol
LogP-0.18
Rot. Bonds1

About (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile

(3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 118913281) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID118913281
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile
SMILESCCN1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C7H12N2O/c1-2-9-4-6(3-8)7(10)5-9/h6-7,10H,2,4-5H2,1H3/t6-,7+/m1/s1
InChIKeyLXYJQAAZHSAODQ-RQJHMYQMSA-N
XLogP-0.18
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile (CID 118913281) is (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile is CCN1C[C@@H](C#N)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is LXYJQAAZHSAODQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-9-4-6(3-8)7(10)5-9/h6-7,10H,2,4-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile?
(3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 140.19 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-ethyl-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 118913281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).