tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C19H23BrClFN4O4 — CID 155684221

IUPACtert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCn1cnc2c(Br)c(Cl)c(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)c21
InChIInChI=1S/C19H23BrClFN4O4/c1-19(2,3)30-18(29)25-5-6-26(10(7-25)8-27)17(28)11-14(22)13(21)12(20)15-16(11)24(4)9-23-15/h9-10,27H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyFTMRFMVYCFNQLN-SNVBAGLBSA-N
MW505.77 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 155684221) has the molecular formula C19H23BrClFN4O4 and a molecular weight of 505.77 g/mol. Its IUPAC name is tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID155684221
Molecular FormulaC19H23BrClFN4O4
Molecular Weight505.77 g/mol
Exact Mass504.06
IUPAC Nametert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCn1cnc2c(Br)c(Cl)c(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)c21
InChIInChI=1S/C19H23BrClFN4O4/c1-19(2,3)30-18(29)25-5-6-26(10(7-25)8-27)17(28)11-14(22)13(21)12(20)15-16(11)24(4)9-23-15/h9-10,27H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyFTMRFMVYCFNQLN-SNVBAGLBSA-N
XLogP3.18
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
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tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
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2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 175572295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 155684221) is tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate is Cn1cnc2c(Br)c(Cl)c(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)c21.
What is the InChIKey of tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is FTMRFMVYCFNQLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H23BrClFN4O4/c1-19(2,3)30-18(29)25-5-6-26(10(7-25)8-27)17(28)11-14(22)13(21)12(20)15-16(11)24(4)9-23-15/h9-10,27H,5-8H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 505.77 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155684221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).