1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate

C37H59ClN4O7 — CID 158070109

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate
SMILESCCl.CO.COC(=O)[C@@H]1C[C@@H](N(C)Cc2ccccc2)CCN1.COC(=O)[C@@H]1C[C@@H](N(C)Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4.C15H22N2O2.CH3Cl.CH4O/c1-20(2,3)26-19(24)22-12-11-16(13-17(22)18(23)25-5)21(4)14-15-9-7-6-8-10-15;1-17(11-12-6-4-3-5-7-12)13-8-9-16-14(10-13)15(18)19-2;2*1-2/h6-10,16-17H,11-14H2,1-5H3;3-7,13-14,16H,8-11H2,1-2H3;1H3;2H,1H3/t16-,17-;13-,14-;;/m00../s1
InChIKeyFLSJTVNJEHAXPM-JPQMCESVSA-N
MW707.35 g/mol
LogP4.93
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate (PubChem CID 158070109) has the molecular formula C37H59ClN4O7 and a molecular weight of 707.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate
PubChem CID158070109
Molecular FormulaC37H59ClN4O7
Molecular Weight707.35 g/mol
Exact Mass706.41
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate
SMILESCCl.CO.COC(=O)[C@@H]1C[C@@H](N(C)Cc2ccccc2)CCN1.COC(=O)[C@@H]1C[C@@H](N(C)Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4.C15H22N2O2.CH3Cl.CH4O/c1-20(2,3)26-19(24)22-12-11-16(13-17(22)18(23)25-5)21(4)14-15-9-7-6-8-10-15;1-17(11-12-6-4-3-5-7-12)13-8-9-16-14(10-13)15(18)19-2;2*1-2/h6-10,16-17H,11-14H2,1-5H3;3-7,13-14,16H,8-11H2,1-2H3;1H3;2H,1H3/t16-,17-;13-,14-;;/m00../s1
InChIKeyFLSJTVNJEHAXPM-JPQMCESVSA-N
XLogP4.93
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.35
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride
CID 158010630
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate (CID 158070109) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate is CCl.CO.COC(=O)[C@@H]1C[C@@H](N(C)Cc2ccccc2)CCN1.COC(=O)[C@@H]1C[C@@H](N(C)Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate?
The InChIKey is FLSJTVNJEHAXPM-JPQMCESVSA-N. The full InChI is InChI=1S/C20H30N2O4.C15H22N2O2.CH3Cl.CH4O/c1-20(2,3)26-19(24)22-12-11-16(13-17(22)18(23)25-5)21(4)14-15-9-7-6-8-10-15;1-17(11-12-6-4-3-5-7-12)13-8-9-16-14(10-13)15(18)19-2;2*1-2/h6-10,16-17H,11-14H2,1-5H3;3-7,13-14,16H,8-11H2,1-2H3;1H3;2H,1H3/t16-,17-;13-,14-;;/m00../s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate has a molecular weight of 707.35 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate is sourced from PubChem (CID 158070109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).