tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate

C20H33N5O3 — CID 108838749

IUPACtert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCN1CCC(N(C)C(=O)/C(C#N)=C\N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H33N5O3/c1-20(2,3)28-19(27)25-12-10-24(11-13-25)15-16(14-21)18(26)23(5)17-6-8-22(4)9-7-17/h15,17H,6-13H2,1-5H3/b16-15-
InChIKeySWNZWNOSFCRKLF-NXVVXOECSA-N
MW391.52 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108838749) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108838749
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Nametert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCN1CCC(N(C)C(=O)/C(C#N)=C\N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H33N5O3/c1-20(2,3)28-19(27)25-12-10-24(11-13-25)15-16(14-21)18(26)23(5)17-6-8-22(4)9-7-17/h15,17H,6-13H2,1-5H3/b16-15-
InChIKeySWNZWNOSFCRKLF-NXVVXOECSA-N
XLogP1.50
TPSA80.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108838749) is tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate is CN1CCC(N(C)C(=O)/C(C#N)=C\N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is SWNZWNOSFCRKLF-NXVVXOECSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-20(2,3)28-19(27)25-12-10-24(11-13-25)15-16(14-21)18(26)23(5)17-6-8-22(4)9-7-17/h15,17H,6-13H2,1-5H3/b16-15-.
What are the key properties of tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).