benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate

C18H23NO6 — CID 11024523

IUPACbenzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate
SMILESC[C@H]1C(OC(=O)OC(C)(C)C)CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-12-14(24-17(22)25-18(2,3)4)10-15(20)19(12)16(21)23-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyRHYMXYUWSNAIJL-NBFOIZRFSA-N
MW349.38 g/mol
LogP3.26
Rot. Bonds3

About benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate

benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate (PubChem CID 11024523) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate
PubChem CID11024523
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namebenzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate
SMILESC[C@H]1C(OC(=O)OC(C)(C)C)CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-12-14(24-17(22)25-18(2,3)4)10-15(20)19(12)16(21)23-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyRHYMXYUWSNAIJL-NBFOIZRFSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102276977
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate (CID 11024523) is benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate is C[C@H]1C(OC(=O)OC(C)(C)C)CC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is RHYMXYUWSNAIJL-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H23NO6/c1-12-14(24-17(22)25-18(2,3)4)10-15(20)19(12)16(21)23-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate?
benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11024523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).