bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate

C26H44N4O12-2 — CID 126961471

IUPACbis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C12H22N2O4.C2H2O4/c2*1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12;3-1(4)2(5)6/h2*13H,5-8H2,1-4H3,(H,14,16);(H,3,4)(H,5,6)/p-2
InChIKeyGMQWYNXNWCXKQY-UHFFFAOYSA-L
MW604.65 g/mol
LogP-1.90
Rot. Bonds4

About bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate

bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate (PubChem CID 126961471) has the molecular formula C26H44N4O12-2 and a molecular weight of 604.65 g/mol. Its IUPAC name is bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate.

Molecular Properties

Compound Namebis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
PubChem CID126961471
Molecular FormulaC26H44N4O12-2
Molecular Weight604.65 g/mol
Exact Mass604.30
IUPAC Namebis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C12H22N2O4.C2H2O4/c2*1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12;3-1(4)2(5)6/h2*13H,5-8H2,1-4H3,(H,14,16);(H,3,4)(H,5,6)/p-2
InChIKeyGMQWYNXNWCXKQY-UHFFFAOYSA-L
XLogP-1.90
TPSA233.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
CID 40630548
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 167720931
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 167738112
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783397
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 118957644
tert-butyl N-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 66921345
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.4]heptane-2-carboxylate
CID 129452599
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582

Frequently Asked Questions

What is the IUPAC name of bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate?
The IUPAC name of bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate (CID 126961471) is bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate.
What is the SMILES notation for bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate?
The canonical SMILES for bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate is COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate?
The InChIKey is GMQWYNXNWCXKQY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H22N2O4.C2H2O4/c2*1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12;3-1(4)2(5)6/h2*13H,5-8H2,1-4H3,(H,14,16);(H,3,4)(H,5,6)/p-2.
What are the key properties of bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate?
bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate has a molecular weight of 604.65 g/mol, XLogP of -1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate is sourced from PubChem (CID 126961471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).