methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H26N2O5 — CID 162479345

IUPACmethyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1CC(C)(C)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-14(2,3)22-13(20)16-10(12(19)21-6)7-9-8-15(4,5)17-11(9)18/h9-10H,7-8H2,1-6H3,(H,16,20)(H,17,18)/t9?,10-/m0/s1
InChIKeyBBALGDZIIUFOIF-AXDSSHIGSA-N
MW314.38 g/mol
LogP1.36
Rot. Bonds4

About methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162479345) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162479345
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1CC(C)(C)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-14(2,3)22-13(20)16-10(12(19)21-6)7-9-8-15(4,5)17-11(9)18/h9-10H,7-8H2,1-6H3,(H,16,20)(H,17,18)/t9?,10-/m0/s1
InChIKeyBBALGDZIIUFOIF-AXDSSHIGSA-N
XLogP1.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
tert-butyl N-[(2S)-3-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 162695953
CID 176706795
CID 176706795
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
CID 166893082
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
tert-butyl N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]carbamate
CID 167481864
methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168753686
(2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
CID 175458218
methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
CID 166893534
tert-butyl N-[1-[[1-[[1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 175458022
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162479345) is methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1CC(C)(C)NC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BBALGDZIIUFOIF-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-14(2,3)22-13(20)16-10(12(19)21-6)7-9-8-15(4,5)17-11(9)18/h9-10H,7-8H2,1-6H3,(H,16,20)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 314.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162479345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).