[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate

C8H12ClNO3 — CID 58234715

IUPAC[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCN1C(=O)Cl
InChIInChI=1S/C8H12ClNO3/c1-6(11)13-5-7-3-2-4-10(7)8(9)12/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyKDAVLQBHQLEGGY-ZETCQYMHSA-N
MW205.64 g/mol
LogP1.37
Rot. Bonds2

About [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate

[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate (PubChem CID 58234715) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate
PubChem CID58234715
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCN1C(=O)Cl
InChIInChI=1S/C8H12ClNO3/c1-6(11)13-5-7-3-2-4-10(7)8(9)12/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyKDAVLQBHQLEGGY-ZETCQYMHSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(chlorocarbonyl)-L-prolinate
CID 13186760
(1-Acetylpyrrolidin-2-yl)methyl acetate
CID 297353
(S)-1-(2-(Methoxymethyl)pyrrolidin-1-yl)ethanone
CID 12939064
2-(Acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid
CID 90019976
Pyrrolid-2-one-5-methanol, N-methyl-, acetate(ester)
CID 566583
Acetamide, N-methyl-N-[4-[2-acetoxymethyl-1-pyrrolidyl]-2-butynyl]-
CID 580233
Ethyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 45120189
methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate
CID 71732855
[(2R)-1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate
CID 44267134
[1-(2,2,2-Trifluoroacetyl)pyrrolidin-2-yl]methyl carbonochloridate
CID 83671242
[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
CID 15940058
Methyl 1-(carbonochloridoyl)pyrrolidine-2-carboxylate
CID 583307

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate (CID 58234715) is [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CCCN1C(=O)Cl.
What is the InChIKey of [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate?
The InChIKey is KDAVLQBHQLEGGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-6(11)13-5-7-3-2-4-10(7)8(9)12/h7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate?
[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate has a molecular weight of 205.64 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 58234715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).