tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate

C20H28BrNO3 — CID 58270911

IUPACtert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate
SMILESCCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H28BrNO3/c1-5-12-24-18-14-16(6-7-17(18)21)13-15-8-10-22(11-9-15)19(23)25-20(2,3)4/h6-7,13-14H,5,8-12H2,1-4H3
InChIKeyMSJWPGZOUUIPAO-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.65
Rot. Bonds4

About tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate (PubChem CID 58270911) has the molecular formula C20H28BrNO3 and a molecular weight of 410.35 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate
PubChem CID58270911
Molecular FormulaC20H28BrNO3
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Nametert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate
SMILESCCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H28BrNO3/c1-5-12-24-18-14-16(6-7-17(18)21)13-15-8-10-22(11-9-15)19(23)25-20(2,3)4/h6-7,13-14H,5,8-12H2,1-4H3
InChIKeyMSJWPGZOUUIPAO-UHFFFAOYSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-[3-[4-(4-bromophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335185
1-Boc-4-(3-bromophenoxy)piperidine
CID 22492957
1-[4-(2-Bromo-4-methylphenoxy)butyl]-4-methylpiperidine
CID 2270516
1-[4-(2-Bromo-4-methylphenoxy)butyl]piperidine
CID 2297473
4-(N-tert-butyloxycarbonyl-4-piperidinyloxy)-2-trifluoromethylbenzyl bromide
CID 18700084
4-(3-Trifluoromethyl-phenoxy)-piperidine-1-carboxylic acid tert-butyl ester
CID 24902440
Tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
CID 24902449
Tert-butyl 4-[(4-bromo-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902508
Tert-butyl 4-(2-bromo-5-fluorophenoxy)piperidine-1-carboxylate
CID 57832726
Tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59233988
Tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59234006
4-[3-(4-Bromo-3,5-difluorophenoxy)propyl]piperidine-1-carboxylic acid tert-butyl ester
CID 67082479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate (CID 58270911) is tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate is CCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br.
What is the InChIKey of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is MSJWPGZOUUIPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO3/c1-5-12-24-18-14-16(6-7-17(18)21)13-15-8-10-22(11-9-15)19(23)25-20(2,3)4/h6-7,13-14H,5,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 410.35 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-3-propoxyphenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 58270911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).