tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate

C26H32N2O4 — CID 77227698

IUPACtert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate
SMILESCN1CCC(OC(=O)Nc2cc(C=CC(=O)OC(C)(C)C)ccc2-c2ccccc2)CC1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-24(29)13-11-19-10-12-22(20-8-6-5-7-9-20)23(18-19)27-25(30)31-21-14-16-28(4)17-15-21/h5-13,18,21H,14-17H2,1-4H3,(H,27,30)
InChIKeyFVYOFPVAFCOTGK-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate

tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate (PubChem CID 77227698) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate
PubChem CID77227698
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nametert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate
SMILESCN1CCC(OC(=O)Nc2cc(C=CC(=O)OC(C)(C)C)ccc2-c2ccccc2)CC1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-24(29)13-11-19-10-12-22(20-8-6-5-7-9-20)23(18-19)27-25(30)31-21-14-16-28(4)17-15-21/h5-13,18,21H,14-17H2,1-4H3,(H,27,30)
InChIKeyFVYOFPVAFCOTGK-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716
benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
CID 66597128
(1-phosphanylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 143572443
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153
(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 115340467
(1-methylpiperidin-4-yl) N-[5-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 142763150
1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 162021431
[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 129296060
[1-(2-oxoethyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 89290632
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate (CID 77227698) is tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate is CN1CCC(OC(=O)Nc2cc(C=CC(=O)OC(C)(C)C)ccc2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate?
The InChIKey is FVYOFPVAFCOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,3)32-24(29)13-11-19-10-12-22(20-8-6-5-7-9-20)23(18-19)27-25(30)31-21-14-16-28(4)17-15-21/h5-13,18,21H,14-17H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate?
tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate has a molecular weight of 436.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate is sourced from PubChem (CID 77227698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).