1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate

C16H26N2O7 — CID 146435090

IUPAC1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H26N2O7/c1-14(2,3)24-12(21)17-16(11(20)23-7)8-9-18(10(16)19)13(22)25-15(4,5)6/h8-9H2,1-7H3,(H,17,21)
InChIKeyJSKDKJNDKWORLR-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.59
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 146435090) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate
PubChem CID146435090
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Name1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H26N2O7/c1-14(2,3)24-12(21)17-16(11(20)23-7)8-9-18(10(16)19)13(22)25-15(4,5)6/h8-9H2,1-7H3,(H,17,21)
InChIKeyJSKDKJNDKWORLR-UHFFFAOYSA-N
XLogP1.59
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
CID 24749734
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783397
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
tert-butyl 3,3-dimethyl-2-methylidenepyrrolidine-1-carboxylate
CID 123959315
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate (CID 146435090) is 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is JSKDKJNDKWORLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-14(2,3)24-12(21)17-16(11(20)23-7)8-9-18(10(16)19)13(22)25-15(4,5)6/h8-9H2,1-7H3,(H,17,21).
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 146435090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).