methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate

C21H38N2O5 — CID 91583270

IUPACmethyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate
SMILESCCC1CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C(=O)OC)C1CC
InChIInChI=1S/C21H38N2O5/c1-10-13-12-23(15(14(13)11-2)18(25)27-9)17(24)16(20(3,4)5)22-19(26)28-21(6,7)8/h13-16H,10-12H2,1-9H3,(H,22,26)
InChIKeyMMXDDHCSGLIZBG-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.36
Rot. Bonds5

About methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate

methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate (PubChem CID 91583270) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate
PubChem CID91583270
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Namemethyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate
SMILESCCC1CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C(=O)OC)C1CC
InChIInChI=1S/C21H38N2O5/c1-10-13-12-23(15(14(13)11-2)18(25)27-9)17(24)16(20(3,4)5)22-19(26)28-21(6,7)8/h13-16H,10-12H2,1-9H3,(H,22,26)
InChIKeyMMXDDHCSGLIZBG-UHFFFAOYSA-N
XLogP3.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010555
ethyl (3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 142118856
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;ethyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 159539063
tert-butyl N-[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70254788
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59677749
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride
CID 162162485
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate (CID 91583270) is methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate is CCC1CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C(=O)OC)C1CC.
What is the InChIKey of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate?
The InChIKey is MMXDDHCSGLIZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-10-13-12-23(15(14(13)11-2)18(25)27-9)17(24)16(20(3,4)5)22-19(26)28-21(6,7)8/h13-16H,10-12H2,1-9H3,(H,22,26).
What are the key properties of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate?
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91583270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).