tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate

C19H26BrFN2O4 — CID 156889042

IUPACtert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)c(F)c2CCO)CC1
InChIInChI=1S/C19H26BrFN2O4/c1-19(2,3)27-18(26)23-9-6-12(7-10-23)22-17(25)14-4-5-15(20)16(21)13(14)8-11-24/h4-5,12,24H,6-11H2,1-3H3,(H,22,25)
InChIKeyBWHVNOZWBLQWSY-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 156889042) has the molecular formula C19H26BrFN2O4 and a molecular weight of 445.33 g/mol. Its IUPAC name is tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID156889042
Molecular FormulaC19H26BrFN2O4
Molecular Weight445.33 g/mol
Exact Mass444.11
IUPAC Nametert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)c(F)c2CCO)CC1
InChIInChI=1S/C19H26BrFN2O4/c1-19(2,3)27-18(26)23-9-6-12(7-10-23)22-17(25)14-4-5-15(20)16(21)13(14)8-11-24/h4-5,12,24H,6-11H2,1-3H3,(H,22,25)
InChIKeyBWHVNOZWBLQWSY-UHFFFAOYSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
CID 59069361
N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
CID 59069362
N-[(1S,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
CID 59069386
N-[(1R,2R)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
CID 59069436
4-bromo-N-tert-butyl-3-fluoro-2-(2-hydroxyethyl)benzamide
CID 71271593
4-Bromo-N-tert-butyl-3-fluoro-2-[(2R)-2-hydroxypropyl]benzamide
CID 86727036
N-[(2R)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
CID 142199860
tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate
CID 169118424
tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate
CID 169119374
tert-butyl N-[5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate
CID 169749510
(2R)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 169750125
5-(6-Bromo-7-fluoro-1-oxoisoquinolin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 169750127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate (CID 156889042) is tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)c(F)c2CCO)CC1.
What is the InChIKey of tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is BWHVNOZWBLQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN2O4/c1-19(2,3)27-18(26)23-9-6-12(7-10-23)22-17(25)14-4-5-15(20)16(21)13(14)8-11-24/h4-5,12,24H,6-11H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 445.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-bromo-3-fluoro-2-(2-hydroxyethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156889042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).