(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

C12H21N3O — CID 172579465

IUPAC(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1CCN(C)C1C(=O)N[C@@H](C)C#N
InChIInChI=1S/C12H21N3O/c1-8(2)10-5-6-15(4)11(10)12(16)14-9(3)7-13/h8-11H,5-6H2,1-4H3,(H,14,16)/t9-,10+,11?/m0/s1
InChIKeyGOTFULZUMLTJSH-MTULOOOASA-N
MW223.32 g/mol
LogP0.99
Rot. Bonds3

About (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 172579465) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID172579465
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1CCN(C)C1C(=O)N[C@@H](C)C#N
InChIInChI=1S/C12H21N3O/c1-8(2)10-5-6-15(4)11(10)12(16)14-9(3)7-13/h8-11H,5-6H2,1-4H3,(H,14,16)/t9-,10+,11?/m0/s1
InChIKeyGOTFULZUMLTJSH-MTULOOOASA-N
XLogP0.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-methyl-N-[(2S)-1-oxohexan-2-yl]propanamide;(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide;(3S)-3-methylpyrrolidin-2-one
CID 172579464
N-[(1S)-1-cyanoethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 127009504
N-(1-cyanoethyl)-4-methylpiperidine-1-carboxamide
CID 79160605
N-[(1R)-1-cyanoethyl]-5-methyloxolane-2-carboxamide
CID 130736791
N-(1-cyanoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365135
(1R,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170285018
N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide
CID 131155881
N-(1-cyanoethyl)piperidine-1-carboxamide
CID 79155449
(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal
CID 172579462
1-cyanoethylurea
CID 61124202
N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide
CID 130609101
N-(1-cyanoethyl)-1-methylpyrazole-4-carboxamide
CID 61120053

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 172579465) is (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C)C1C(=O)N[C@@H](C)C#N.
What is the InChIKey of (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is GOTFULZUMLTJSH-MTULOOOASA-N. The full InChI is InChI=1S/C12H21N3O/c1-8(2)10-5-6-15(4)11(10)12(16)14-9(3)7-13/h8-11H,5-6H2,1-4H3,(H,14,16)/t9-,10+,11?/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?
(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 172579465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).