1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate

C22H33N3O6 — CID 134520739

IUPAC1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(NCCNC(=O)OC(C)(C)C)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H33N3O6/c1-21(2,3)31-19(27)23-12-13-24-22(18(26)29-4)11-8-14-25(16-22)20(28)30-15-17-9-6-5-7-10-17/h5-7,9-10,24H,8,11-16H2,1-4H3,(H,23,27)
InChIKeyHITIANYVKORHSU-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.45
Rot. Bonds7

About 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate (PubChem CID 134520739) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
PubChem CID134520739
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(NCCNC(=O)OC(C)(C)C)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H33N3O6/c1-21(2,3)31-19(27)23-12-13-24-22(18(26)29-4)11-8-14-25(16-22)20(28)30-15-17-9-6-5-7-10-17/h5-7,9-10,24H,8,11-16H2,1-4H3,(H,23,27)
InChIKeyHITIANYVKORHSU-UHFFFAOYSA-N
XLogP2.45
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
CID 122604946
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate (CID 134520739) is 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate is COC(=O)C1(NCCNC(=O)OC(C)(C)C)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate?
The InChIKey is HITIANYVKORHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-21(2,3)31-19(27)23-12-13-24-22(18(26)29-4)11-8-14-25(16-22)20(28)30-15-17-9-6-5-7-10-17/h5-7,9-10,24H,8,11-16H2,1-4H3,(H,23,27).
What are the key properties of 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate has a molecular weight of 435.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 134520739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).