1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine

C30H54N2O8 — CID 175433785

IUPAC1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine
SMILESCC(C)(C)N1CCCCC1.CCCCOC(=O)N1CCC(C(=O)OC(C)(C)C)CC1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO8.C9H19N/c1-8-9-12-28-18(27)22-11-10-14(15(23)29-19(2,3)4)13-21(22,16(24)25)17(26)30-20(5,6)7;1-9(2,3)10-7-5-4-6-8-10/h14H,8-13H2,1-7H3,(H,24,25);4-8H2,1-3H3
InChIKeyDWVZEPREXFRZHY-UHFFFAOYSA-N
MW570.77 g/mol
LogP5.41
Rot. Bonds6

About 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine

1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine (PubChem CID 175433785) has the molecular formula C30H54N2O8 and a molecular weight of 570.77 g/mol. Its IUPAC name is 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine.

Molecular Properties

Compound Name1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine
PubChem CID175433785
Molecular FormulaC30H54N2O8
Molecular Weight570.77 g/mol
Exact Mass570.39
IUPAC Name1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine
SMILESCC(C)(C)N1CCCCC1.CCCCOC(=O)N1CCC(C(=O)OC(C)(C)C)CC1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO8.C9H19N/c1-8-9-12-28-18(27)22-11-10-14(15(23)29-19(2,3)4)13-21(22,16(24)25)17(26)30-20(5,6)7;1-9(2,3)10-7-5-4-6-8-10/h14H,8-13H2,1-7H3,(H,24,25);4-8H2,1-3H3
InChIKeyDWVZEPREXFRZHY-UHFFFAOYSA-N
XLogP5.41
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 151020581
4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate
CID 118218260
tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane
CID 177325275
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945

Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine?
The IUPAC name of 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine (CID 175433785) is 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine.
What is the SMILES notation for 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine?
The canonical SMILES for 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine is CC(C)(C)N1CCCCC1.CCCCOC(=O)N1CCC(C(=O)OC(C)(C)C)CC1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine?
The InChIKey is DWVZEPREXFRZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO8.C9H19N/c1-8-9-12-28-18(27)22-11-10-14(15(23)29-19(2,3)4)13-21(22,16(24)25)17(26)30-20(5,6)7;1-9(2,3)10-7-5-4-6-8-10/h14H,8-13H2,1-7H3,(H,24,25);4-8H2,1-3H3.
What are the key properties of 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine?
1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine has a molecular weight of 570.77 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine is sourced from PubChem (CID 175433785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).