3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile

C10H17N3O2 — CID 66054659

IUPAC3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)CC1CC(O)CN1C(=O)CC#N
InChIInChI=1S/C10H17N3O2/c1-12(2)6-8-5-9(14)7-13(8)10(15)3-4-11/h8-9,14H,3,5-7H2,1-2H3
InChIKeyBJWHHBSZWCETPV-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.58
Rot. Bonds3

About 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile

3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 66054659) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID66054659
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)CC1CC(O)CN1C(=O)CC#N
InChIInChI=1S/C10H17N3O2/c1-12(2)6-8-5-9(14)7-13(8)10(15)3-4-11/h8-9,14H,3,5-7H2,1-2H3
InChIKeyBJWHHBSZWCETPV-UHFFFAOYSA-N
XLogP-0.58
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130943841
3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130685305
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 66054462
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-3-oxopropanenitrile
CID 66054264
N-[2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylacetamide
CID 66052971
5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
CID 66056594
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 66056195
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
CID 66051985
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile (CID 66054659) is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile is CN(C)CC1CC(O)CN1C(=O)CC#N.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is BJWHHBSZWCETPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-12(2)6-8-5-9(14)7-13(8)10(15)3-4-11/h8-9,14H,3,5-7H2,1-2H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile?
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 211.26 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 66054659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).