(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide

C10H16N4O2 — CID 71160017

IUPAC(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
SMILESCN[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C10H16N4O2/c1-13-8(5-9(12)15)10(16)14-4-2-3-7(14)6-11/h7-8,13H,2-5H2,1H3,(H2,12,15)/t7-,8-/m0/s1
InChIKeyCIIWMVYLJXUAOM-YUMQZZPRSA-N
MW224.26 g/mol
LogP-1.04
Rot. Bonds4

About (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide

(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide (PubChem CID 71160017) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
PubChem CID71160017
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
SMILESCN[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C10H16N4O2/c1-13-8(5-9(12)15)10(16)14-4-2-3-7(14)6-11/h7-8,13H,2-5H2,1H3,(H2,12,15)/t7-,8-/m0/s1
InChIKeyCIIWMVYLJXUAOM-YUMQZZPRSA-N
XLogP-1.04
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 58719540
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 70330522
[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate
CID 151016030
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
(2S)-1-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 91174611
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
CID 69413220
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide?
The IUPAC name of (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide (CID 71160017) is (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide.
What is the SMILES notation for (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide?
The canonical SMILES for (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide is CN[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide?
The InChIKey is CIIWMVYLJXUAOM-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-13-8(5-9(12)15)10(16)14-4-2-3-7(14)6-11/h7-8,13H,2-5H2,1H3,(H2,12,15)/t7-,8-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide?
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide has a molecular weight of 224.26 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 71160017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).