benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C15H19NO4 — CID 58834378

IUPACbenzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-19-14(17)9-13-7-8-16(10-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeyZGUMZFVOWZXNJL-ZDUSSCGKSA-N
MW277.32 g/mol
LogP2.21
Rot. Bonds4

About benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 58834378) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID58834378
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namebenzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-19-14(17)9-13-7-8-16(10-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeyZGUMZFVOWZXNJL-ZDUSSCGKSA-N
XLogP2.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
CID 134211472
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 58834378) is benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[C@@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZGUMZFVOWZXNJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-19-14(17)9-13-7-8-16(10-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58834378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).