tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate

C17H21BrFNO3 — CID 165393577

IUPACtert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H21BrFNO3/c1-17(2,3)23-16(22)20-9-5-8-14(21)13(20)10-11-6-4-7-12(18)15(11)19/h4,6-7,13H,5,8-10H2,1-3H3
InChIKeyDTTNSQMEYUGSKB-UHFFFAOYSA-N
MW386.26 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate

tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate (PubChem CID 165393577) has the molecular formula C17H21BrFNO3 and a molecular weight of 386.26 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
PubChem CID165393577
Molecular FormulaC17H21BrFNO3
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Nametert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H21BrFNO3/c1-17(2,3)23-16(22)20-9-5-8-14(21)13(20)10-11-6-4-7-12(18)15(11)19/h4,6-7,13H,5,8-10H2,1-3H3
InChIKeyDTTNSQMEYUGSKB-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 165393528
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036804
tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate
CID 10528305
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036490
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate (CID 165393577) is tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=O)C1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate?
The InChIKey is DTTNSQMEYUGSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO3/c1-17(2,3)23-16(22)20-9-5-8-14(21)13(20)10-11-6-4-7-12(18)15(11)19/h4,6-7,13H,5,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate?
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate has a molecular weight of 386.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 165393577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).