benzyl (3S)-1-acetylpyrrolidine-3-carboxylate

C14H17NO3 — CID 157025963

IUPACbenzyl (3S)-1-acetylpyrrolidine-3-carboxylate
SMILESCC(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO3/c1-11(16)15-8-7-13(9-15)14(17)18-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-/m0/s1
InChIKeyOAJANRVLHJRENM-ZDUSSCGKSA-N
MW247.29 g/mol
LogP1.60
Rot. Bonds3

About benzyl (3S)-1-acetylpyrrolidine-3-carboxylate

benzyl (3S)-1-acetylpyrrolidine-3-carboxylate (PubChem CID 157025963) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (3S)-1-acetylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-1-acetylpyrrolidine-3-carboxylate
PubChem CID157025963
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (3S)-1-acetylpyrrolidine-3-carboxylate
SMILESCC(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO3/c1-11(16)15-8-7-13(9-15)14(17)18-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-/m0/s1
InChIKeyOAJANRVLHJRENM-ZDUSSCGKSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176728132
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate
CID 118883102
benzyl (3S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylate
CID 67755202
benzyl 1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 166903939
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate
CID 142003970
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1-acetylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S)-1-acetylpyrrolidine-3-carboxylate (CID 157025963) is benzyl (3S)-1-acetylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-1-acetylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S)-1-acetylpyrrolidine-3-carboxylate is CC(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-1-acetylpyrrolidine-3-carboxylate?
The InChIKey is OAJANRVLHJRENM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11(16)15-8-7-13(9-15)14(17)18-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-/m0/s1.
What are the key properties of benzyl (3S)-1-acetylpyrrolidine-3-carboxylate?
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1-acetylpyrrolidine-3-carboxylate is sourced from PubChem (CID 157025963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).