(3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile

C9H16N2O — CID 167468402

IUPAC(3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile
SMILESCC(C)OC[C@@]1(C#N)CCNC1
InChIInChI=1S/C9H16N2O/c1-8(2)12-7-9(5-10)3-4-11-6-9/h8,11H,3-4,6-7H2,1-2H3/t9-/m1/s1
InChIKeyGONLBOFBVJJVLM-SECBINFHSA-N
MW168.24 g/mol
LogP0.91
Rot. Bonds3

About (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile

(3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile (PubChem CID 167468402) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile
PubChem CID167468402
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile
SMILESCC(C)OC[C@@]1(C#N)CCNC1
InChIInChI=1S/C9H16N2O/c1-8(2)12-7-9(5-10)3-4-11-6-9/h8,11H,3-4,6-7H2,1-2H3/t9-/m1/s1
InChIKeyGONLBOFBVJJVLM-SECBINFHSA-N
XLogP0.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile (CID 167468402) is (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile is CC(C)OC[C@@]1(C#N)CCNC1.
What is the InChIKey of (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile?
The InChIKey is GONLBOFBVJJVLM-SECBINFHSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)12-7-9(5-10)3-4-11-6-9/h8,11H,3-4,6-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile?
(3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(propan-2-yloxymethyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 167468402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).