tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate

C25H34ClNO3 — CID 142119202

IUPACtert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
SMILESC=C1C(CCO)=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C1C
InChIInChI=1S/C25H34ClNO3/c1-16-17(2)23(18-8-11-27(12-9-18)24(29)30-25(3,4)5)22-7-6-21(26)15-20(22)14-19(16)10-13-28/h6-7,14-15,17-18,23,28H,1,8-13H2,2-5H3
InChIKeyTZBDSTLYSQRAJK-UHFFFAOYSA-N
MW432.00 g/mol
LogP6.04
Rot. Bonds3

About tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate

tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate (PubChem CID 142119202) has the molecular formula C25H34ClNO3 and a molecular weight of 432.00 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
PubChem CID142119202
Molecular FormulaC25H34ClNO3
Molecular Weight432.00 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
SMILESC=C1C(CCO)=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C1C
InChIInChI=1S/C25H34ClNO3/c1-16-17(2)23(18-8-11-27(12-9-18)24(29)30-25(3,4)5)22-7-6-21(26)15-20(22)14-19(16)10-13-28/h6-7,14-15,17-18,23,28H,1,8-13H2,2-5H3
InChIKeyTZBDSTLYSQRAJK-UHFFFAOYSA-N
XLogP6.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.00
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 71121366
tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
CID 157307251
tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate;ethane
CID 142251817
tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate
CID 142251818
tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59927622
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142155307
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 71197742
tert-butyl 4-(13-chloro-9-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;5-methyl-1H-imidazole
CID 142252163
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate (CID 142119202) is tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate is C=C1C(CCO)=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C1C.
What is the InChIKey of tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
The InChIKey is TZBDSTLYSQRAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO3/c1-16-17(2)23(18-8-11-27(12-9-18)24(29)30-25(3,4)5)22-7-6-21(26)15-20(22)14-19(16)10-13-28/h6-7,14-15,17-18,23,28H,1,8-13H2,2-5H3.
What are the key properties of tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate has a molecular weight of 432.00 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142119202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).