tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate

C18H25BrN2O2 — CID 15850387

IUPACtert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate
SMILESC=CC1(Nc2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O2/c1-5-18(20-15-9-7-6-8-14(15)19)10-12-21(13-11-18)16(22)23-17(2,3)4/h5-9,20H,1,10-13H2,2-4H3
InChIKeyVDJNCFUUGRHSPX-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate

tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate (PubChem CID 15850387) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate
PubChem CID15850387
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Nametert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate
SMILESC=CC1(Nc2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O2/c1-5-18(20-15-9-7-6-8-14(15)19)10-12-21(13-11-18)16(22)23-17(2,3)4/h5-9,20H,1,10-13H2,2-4H3
InChIKeyVDJNCFUUGRHSPX-UHFFFAOYSA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Boc-4-AP
CID 1491502
tert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate
CID 10882380
N-(tert-Butoxycarbonyl)-2-bromoaniline
CID 3571360
4-[2-(4-Bromo-phenylcarbamoyl)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 1149587
ethyl 4-{2-[N-(3-bromophenyl)carbamoyl]ethyl}piperazinecarboxylate, chloride
CID 6603374
Piperazine-1-carboxylic acid, 4-[3-(3-bromophenylamino)-3-oxopropyl]-, ethyl ester
CID 598582
Tert-butyl 4-((4-bromophenyl)amino)piperidine-1-carboxylate
CID 11210451
(4-Bromo-phenyl)-ethyl-carbamic acid tert-butyl ester
CID 67450072
Tert-butyl 4-[4-[(2-bromophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162658909
Tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate
CID 11824027
Tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate
CID 155822044
tert-butyl N-(1-(2-bromophenyl)pyrrolidin-3-yl)carbamate
CID 165929185

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate (CID 15850387) is tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate is C=CC1(Nc2ccccc2Br)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate?
The InChIKey is VDJNCFUUGRHSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-5-18(20-15-9-7-6-8-14(15)19)10-12-21(13-11-18)16(22)23-17(2,3)4/h5-9,20H,1,10-13H2,2-4H3.
What are the key properties of tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate?
tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoanilino)-4-ethenylpiperidine-1-carboxylate is sourced from PubChem (CID 15850387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).