tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate

C26H38N2O3 — CID 142446255

IUPACtert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate
SMILESC/C=C(/CC1CCC(C(=O)N2CCC(c3cccnc3)CC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O3/c1-5-20(25(30)31-26(2,3)4)17-19-8-10-22(11-9-19)24(29)28-15-12-21(13-16-28)23-7-6-14-27-18-23/h5-7,14,18-19,21-22H,8-13,15-17H2,1-4H3/b20-5-
InChIKeyLRGFPZOYZPRSAQ-SDPNRITHSA-N
MW426.60 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate

tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate (PubChem CID 142446255) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate
PubChem CID142446255
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Nametert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate
SMILESC/C=C(/CC1CCC(C(=O)N2CCC(c3cccnc3)CC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O3/c1-5-20(25(30)31-26(2,3)4)17-19-8-10-22(11-9-19)24(29)28-15-12-21(13-16-28)23-7-6-14-27-18-23/h5-7,14,18-19,21-22H,8-13,15-17H2,1-4H3/b20-5-
InChIKeyLRGFPZOYZPRSAQ-SDPNRITHSA-N
XLogP5.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate?
The IUPAC name of tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate (CID 142446255) is tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate is C/C=C(/CC1CCC(C(=O)N2CCC(c3cccnc3)CC2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate?
The InChIKey is LRGFPZOYZPRSAQ-SDPNRITHSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-5-20(25(30)31-26(2,3)4)17-19-8-10-22(11-9-19)24(29)28-15-12-21(13-16-28)23-7-6-14-27-18-23/h5-7,14,18-19,21-22H,8-13,15-17H2,1-4H3/b20-5-.
What are the key properties of tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate?
tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate has a molecular weight of 426.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate is sourced from PubChem (CID 142446255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).