(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide

C8H13N3O — CID 87903626

IUPAC(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
SMILESCC1C[C@@H](C(N)=O)N(CC#N)C1
InChIInChI=1S/C8H13N3O/c1-6-4-7(8(10)12)11(5-6)3-2-9/h6-7H,3-5H2,1H3,(H2,10,12)/t6?,7-/m0/s1
InChIKeyKWIRYTGZZPYJNB-MLWJPKLSSA-N
MW167.21 g/mol
LogP-0.29
Rot. Bonds2

About (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide

(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 87903626) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
PubChem CID87903626
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
SMILESCC1C[C@@H](C(N)=O)N(CC#N)C1
InChIInChI=1S/C8H13N3O/c1-6-4-7(8(10)12)11(5-6)3-2-9/h6-7H,3-5H2,1H3,(H2,10,12)/t6?,7-/m0/s1
InChIKeyKWIRYTGZZPYJNB-MLWJPKLSSA-N
XLogP-0.29
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide (CID 87903626) is (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide is CC1C[C@@H](C(N)=O)N(CC#N)C1.
What is the InChIKey of (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The InChIKey is KWIRYTGZZPYJNB-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-4-7(8(10)12)11(5-6)3-2-9/h6-7H,3-5H2,1H3,(H2,10,12)/t6?,7-/m0/s1.
What are the key properties of (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
(2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 167.21 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87903626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).