tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate

C18H24BrFN2O3 — CID 176515927

IUPACtert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C18H24BrFN2O3/c1-18(2,3)25-17(24)21-13-5-4-8-22(11-13)16(23)10-12-6-7-15(20)14(19)9-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyDKUKYKFADJTDPO-CYBMUJFWSA-N
MW415.30 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate (PubChem CID 176515927) has the molecular formula C18H24BrFN2O3 and a molecular weight of 415.30 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
PubChem CID176515927
Molecular FormulaC18H24BrFN2O3
Molecular Weight415.30 g/mol
Exact Mass414.10
IUPAC Nametert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C18H24BrFN2O3/c1-18(2,3)25-17(24)21-13-5-4-8-22(11-13)16(23)10-12-6-7-15(20)14(19)9-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyDKUKYKFADJTDPO-CYBMUJFWSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate
CID 170456698
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
tert-butyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]carbamate
CID 23590477
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 173262621
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate (CID 176515927) is tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate?
The InChIKey is DKUKYKFADJTDPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24BrFN2O3/c1-18(2,3)25-17(24)21-13-5-4-8-22(11-13)16(23)10-12-6-7-15(20)14(19)9-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,21,24)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate has a molecular weight of 415.30 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 176515927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).