(2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide

C12H24N2O — CID 94607126

IUPAC(2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
SMILESCC[C@H](C)C(=O)NCCCN1CCCC1
InChIInChI=1S/C12H24N2O/c1-3-11(2)12(15)13-7-6-10-14-8-4-5-9-14/h11H,3-10H2,1-2H3,(H,13,15)/t11-/m0/s1
InChIKeyPSYHOONWPQRBJB-NSHDSACASA-N
MW212.34 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide

(2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 94607126) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
PubChem CID94607126
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name(2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
SMILESCC[C@H](C)C(=O)NCCCN1CCCC1
InChIInChI=1S/C12H24N2O/c1-3-11(2)12(15)13-7-6-10-14-8-4-5-9-14/h11H,3-10H2,1-2H3,(H,13,15)/t11-/m0/s1
InChIKeyPSYHOONWPQRBJB-NSHDSACASA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide (CID 94607126) is (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide is CC[C@H](C)C(=O)NCCCN1CCCC1.
What is the InChIKey of (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is PSYHOONWPQRBJB-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O/c1-3-11(2)12(15)13-7-6-10-14-8-4-5-9-14/h11H,3-10H2,1-2H3,(H,13,15)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide?
(2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 212.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 94607126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).