benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

C18H25NO4 — CID 59607548

IUPACbenzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-16(20)12-19-11-7-10-15(19)17(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyLERAAPXPJPJVPJ-HNNXBMFYSA-N
MW319.40 g/mol
LogP2.54
Rot. Bonds5

About benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 59607548) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID59607548
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-16(20)12-19-11-7-10-15(19)17(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyLERAAPXPJPJVPJ-HNNXBMFYSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
methyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 155797910
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
CID 59049648
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
CID 10061025
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 56804335
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 59607548) is benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)CN1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is LERAAPXPJPJVPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-16(20)12-19-11-7-10-15(19)17(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59607548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).