tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C17H22ClFN2O4 — CID 69035917

IUPACtert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Cl)c2F)C(CO)C1
InChIInChI=1S/C17H22ClFN2O4/c1-17(2,3)25-16(24)20-7-8-21(11(9-20)10-22)15(23)12-5-4-6-13(18)14(12)19/h4-6,11,22H,7-10H2,1-3H3
InChIKeyXAHAEHNWYCHMDK-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 69035917) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID69035917
Molecular FormulaC17H22ClFN2O4
Molecular Weight372.82 g/mol
Exact Mass372.13
IUPAC Nametert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Cl)c2F)C(CO)C1
InChIInChI=1S/C17H22ClFN2O4/c1-17(2,3)25-16(24)20-7-8-21(11(9-20)10-22)15(23)12-5-4-6-13(18)14(12)19/h4-6,11,22H,7-10H2,1-3H3
InChIKeyXAHAEHNWYCHMDK-UHFFFAOYSA-N
XLogP2.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 163391707
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684221
tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684485
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 69035917) is tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Cl)c2F)C(CO)C1.
What is the InChIKey of tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is XAHAEHNWYCHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4/c1-17(2,3)25-16(24)20-7-8-21(11(9-20)10-22)15(23)12-5-4-6-13(18)14(12)19/h4-6,11,22H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 372.82 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 69035917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).