methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate

C21H30N2O5 — CID 122223286

IUPACmethyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@]1(NC(=O)OC(C)(C)C)CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H30N2O5/c1-15(17(24)27-5)21(22-19(26)28-20(2,3)4)12-9-13-23(18(21)25)14-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyXCSFJJVJZXNACZ-VFNWGFHPSA-N
MW390.48 g/mol
LogP2.88
Rot. Bonds5

About methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate (PubChem CID 122223286) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
PubChem CID122223286
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@]1(NC(=O)OC(C)(C)C)CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H30N2O5/c1-15(17(24)27-5)21(22-19(26)28-20(2,3)4)12-9-13-23(18(21)25)14-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyXCSFJJVJZXNACZ-VFNWGFHPSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate with MolForge

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Related Compounds

tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate
CID 102179434
tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
CID 57158012
tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
CID 161174693
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate (CID 122223286) is methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@@H](C)[C@@]1(NC(=O)OC(C)(C)C)CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate?
The InChIKey is XCSFJJVJZXNACZ-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-15(17(24)27-5)21(22-19(26)28-20(2,3)4)12-9-13-23(18(21)25)14-16-10-7-6-8-11-16/h6-8,10-11,15H,9,12-14H2,1-5H3,(H,22,26)/t15-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate?
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate has a molecular weight of 390.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 122223286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).