butyl (2S)-1-acetylpyrrolidine-2-carboxylate

C11H19NO3 — CID 58391424

IUPACbutyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C11H19NO3/c1-3-4-8-15-11(14)10-6-5-7-12(10)9(2)13/h10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyVDHGUCQMWQOCFI-JTQLQIEISA-N
MW213.28 g/mol
LogP1.34
Rot. Bonds4

About butyl (2S)-1-acetylpyrrolidine-2-carboxylate

butyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 58391424) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID58391424
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C11H19NO3/c1-3-4-8-15-11(14)10-6-5-7-12(10)9(2)13/h10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyVDHGUCQMWQOCFI-JTQLQIEISA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
CID 14205741
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 58391424) is butyl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-acetylpyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is VDHGUCQMWQOCFI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-8-15-11(14)10-6-5-7-12(10)9(2)13/h10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
butyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58391424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).