tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

C14H24Cl2N4O3 — CID 166888317

IUPACtert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(/C=C(\N)Cl)=C(/N)Cl)C(CO)C1
InChIInChI=1S/C14H24Cl2N4O3/c1-14(2,3)23-13(22)19-4-5-20(9(7-19)8-21)10(12(16)18)6-11(15)17/h6,9,21H,4-5,7-8,17-18H2,1-3H3/b11-6-,12-10+
InChIKeyBQPIXPPERYBUCA-QVIJUPDLSA-N
MW367.28 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 166888317) has the molecular formula C14H24Cl2N4O3 and a molecular weight of 367.28 g/mol. Its IUPAC name is tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID166888317
Molecular FormulaC14H24Cl2N4O3
Molecular Weight367.28 g/mol
Exact Mass366.12
IUPAC Nametert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(/C=C(\N)Cl)=C(/N)Cl)C(CO)C1
InChIInChI=1S/C14H24Cl2N4O3/c1-14(2,3)23-13(22)19-4-5-20(9(7-19)8-21)10(12(16)18)6-11(15)17/h6,9,21H,4-5,7-8,17-18H2,1-3H3/b11-6-,12-10+
InChIKeyBQPIXPPERYBUCA-QVIJUPDLSA-N
XLogP1.31
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 166888317) is tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(/C=C(\N)Cl)=C(/N)Cl)C(CO)C1.
What is the InChIKey of tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is BQPIXPPERYBUCA-QVIJUPDLSA-N. The full InChI is InChI=1S/C14H24Cl2N4O3/c1-14(2,3)23-13(22)19-4-5-20(9(7-19)8-21)10(12(16)18)6-11(15)17/h6,9,21H,4-5,7-8,17-18H2,1-3H3/b11-6-,12-10+.
What are the key properties of tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 367.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 166888317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).