tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate

C21H32BrNO2 — CID 170321990

IUPACtert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
SMILESCc1c(Br)cccc1CCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32BrNO2/c1-16-18(10-7-11-19(16)22)9-6-5-8-17-12-14-23(15-13-17)20(24)25-21(2,3)4/h7,10-11,17H,5-6,8-9,12-15H2,1-4H3
InChIKeyVYOMWNRBPFCFSJ-UHFFFAOYSA-N
MW410.40 g/mol
LogP6.12
Rot. Bonds5

About tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate (PubChem CID 170321990) has the molecular formula C21H32BrNO2 and a molecular weight of 410.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
PubChem CID170321990
Molecular FormulaC21H32BrNO2
Molecular Weight410.40 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
SMILESCc1c(Br)cccc1CCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32BrNO2/c1-16-18(10-7-11-19(16)22)9-6-5-8-17-12-14-23(15-13-17)20(24)25-21(2,3)4/h7,10-11,17H,5-6,8-9,12-15H2,1-4H3
InChIKeyVYOMWNRBPFCFSJ-UHFFFAOYSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
CID 170321806
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[3-(4-methyl-2,3-dihydroindol-1-yl)propyl]piperidine-1-carboxylate
CID 68871525
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate (CID 170321990) is tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate is Cc1c(Br)cccc1CCCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate?
The InChIKey is VYOMWNRBPFCFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO2/c1-16-18(10-7-11-19(16)22)9-6-5-8-17-12-14-23(15-13-17)20(24)25-21(2,3)4/h7,10-11,17H,5-6,8-9,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 170321990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).