3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile

C8H12N2O3 — CID 130685305

IUPAC3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C8H12N2O3/c9-2-1-8(13)10-4-7(12)3-6(10)5-11/h6-7,11-12H,1,3-5H2/t6-,7+/m0/s1
InChIKeyRUHBIUAHWHPFFR-NKWVEPMBSA-N
MW184.19 g/mol
LogP-1.15
Rot. Bonds2

About 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 130685305) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID130685305
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C8H12N2O3/c9-2-1-8(13)10-4-7(12)3-6(10)5-11/h6-7,11-12H,1,3-5H2/t6-,7+/m0/s1
InChIKeyRUHBIUAHWHPFFR-NKWVEPMBSA-N
XLogP-1.15
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130943841
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
CID 66054659
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 61409516
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 166590760
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 69419168
3-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 68644224

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile (CID 130685305) is 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1C[C@H](O)C[C@H]1CO.
What is the InChIKey of 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is RUHBIUAHWHPFFR-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12N2O3/c9-2-1-8(13)10-4-7(12)3-6(10)5-11/h6-7,11-12H,1,3-5H2/t6-,7+/m0/s1.
What are the key properties of 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 184.19 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 130685305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).