(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile

C8H12N2O3 — CID 11978098

IUPAC(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
SMILESCOC(O)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C8H12N2O3/c1-13-8(12)7(11)10-4-2-3-6(10)5-9/h6,8,12H,2-4H2,1H3/t6-,8?/m0/s1
InChIKeyQOMDCNYGSFTQPH-UUEFVBAFSA-N
MW184.19 g/mol
LogP-0.53
Rot. Bonds2

About (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile

(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile (PubChem CID 11978098) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
PubChem CID11978098
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
SMILESCOC(O)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C8H12N2O3/c1-13-8(12)7(11)10-4-2-3-6(10)5-9/h6,8,12H,2-4H2,1H3/t6-,8?/m0/s1
InChIKeyQOMDCNYGSFTQPH-UUEFVBAFSA-N
XLogP-0.53
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 91174611
1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 58719540
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
CID 71160017
(2S)-1-acetylazepane-2-carbonitrile
CID 125042026
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 81122408
(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
CID 25233287

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile (CID 11978098) is (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile is COC(O)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile?
The InChIKey is QOMDCNYGSFTQPH-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-13-8(12)7(11)10-4-2-3-6(10)5-9/h6,8,12H,2-4H2,1H3/t6-,8?/m0/s1.
What are the key properties of (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile?
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile has a molecular weight of 184.19 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11978098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).