tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate

C21H33N3O3 — CID 171095002

IUPACtert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate
SMILESC/C=C(C)\C(C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-8-10-18(19(26-7)17(15-22)16(3)9-2)23-11-13-24(14-12-23)20(25)27-21(4,5)6/h9-10H,8,11-14H2,1-7H3/b16-9-,18-10-,19-17+
InChIKeyZGXUFRDREPLXMC-QUEJDSISSA-N
MW375.51 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate (PubChem CID 171095002) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate
PubChem CID171095002
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate
SMILESC/C=C(C)\C(C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-8-10-18(19(26-7)17(15-22)16(3)9-2)23-11-13-24(14-12-23)20(25)27-21(4,5)6/h9-10H,8,11-14H2,1-7H3/b16-9-,18-10-,19-17+
InChIKeyZGXUFRDREPLXMC-QUEJDSISSA-N
XLogP4.22
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate
CID 168888301
tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate
CID 171094728
tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine
CID 171095001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate (CID 171095002) is tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate is C/C=C(C)\C(C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
The InChIKey is ZGXUFRDREPLXMC-QUEJDSISSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-8-10-18(19(26-7)17(15-22)16(3)9-2)23-11-13-24(14-12-23)20(25)27-21(4,5)6/h9-10H,8,11-14H2,1-7H3/b16-9-,18-10-,19-17+.
What are the key properties of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171095002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).