1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride

C31H57Cl2N3O13 — CID 157147358

IUPAC1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.Cl.O=C(O)C1CCCNC1
InChIInChI=1S/C15H26N2O6.C10H18O5.C6H11NO2.2ClH/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6(9)5-2-1-3-7-4-5;;/h10H,7-9H2,1-6H3,(H,18,19);1-6H3;5,7H,1-4H2,(H,8,9);2*1H
InChIKeyBKEXZCGPDKBSKY-UHFFFAOYSA-N
MW750.71 g/mol
LogP5.71
Rot. Bonds2

About 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride

1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 157147358) has the molecular formula C31H57Cl2N3O13 and a molecular weight of 750.71 g/mol. Its IUPAC name is 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride
PubChem CID157147358
Molecular FormulaC31H57Cl2N3O13
Molecular Weight750.71 g/mol
Exact Mass749.33
IUPAC Name1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.Cl.O=C(O)C1CCCNC1
InChIInChI=1S/C15H26N2O6.C10H18O5.C6H11NO2.2ClH/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6(9)5-2-1-3-7-4-5;;/h10H,7-9H2,1-6H3,(H,18,19);1-6H3;5,7H,1-4H2,(H,8,9);2*1H
InChIKeyBKEXZCGPDKBSKY-UHFFFAOYSA-N
XLogP5.71
TPSA207.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate
CID 123185062
(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
CID 139554809
sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide
CID 161293509
tert-butyl (3R)-3-acetamidopiperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2-methylpropyl carbonochloridate
CID 161544778
Tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid
CID 161676969
(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(3R)-piperidine-3-carboxylic acid
CID 161890753
1,4-Bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;piperidine-3-carboxylic acid
CID 161890754
(3S,5S)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
CID 125455562
(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
CID 125455571
(3R,5S)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
CID 125455573
(3R,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
CID 125455575
5-{4-[(Tert-butoxy)carbonyl]-2-methylpiperazin-1-yl}piperidine-3-carboxylic acid
CID 137703682

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride (CID 157147358) is 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.Cl.O=C(O)C1CCCNC1.
What is the InChIKey of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride?
The InChIKey is BKEXZCGPDKBSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6.C10H18O5.C6H11NO2.2ClH/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6(9)5-2-1-3-7-4-5;;/h10H,7-9H2,1-6H3,(H,18,19);1-6H3;5,7H,1-4H2,(H,8,9);2*1H.
What are the key properties of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride?
1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 750.71 g/mol, XLogP of 5.71, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 157147358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).