tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate

C18H25BrFN3O3 — CID 171906320

IUPACtert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCc1c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)ccc(Br)c1F
InChIInChI=1S/C18H25BrFN3O3/c1-11-10-22(17(25)26-18(3,4)5)8-9-23(11)16(24)21-14-7-6-13(19)15(20)12(14)2/h6-7,11H,8-10H2,1-5H3,(H,21,24)
InChIKeyKNBGUGQNIRCKGX-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 171906320) has the molecular formula C18H25BrFN3O3 and a molecular weight of 430.32 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
PubChem CID171906320
Molecular FormulaC18H25BrFN3O3
Molecular Weight430.32 g/mol
Exact Mass429.11
IUPAC Nametert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCc1c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)ccc(Br)c1F
InChIInChI=1S/C18H25BrFN3O3/c1-11-10-22(17(25)26-18(3,4)5)8-9-23(11)16(24)21-14-7-6-13(19)15(20)12(14)2/h6-7,11H,8-10H2,1-5H3,(H,21,24)
InChIKeyKNBGUGQNIRCKGX-UHFFFAOYSA-N
XLogP4.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429765
tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 71906472
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
CID 75439066
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate (CID 171906320) is tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate is Cc1c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)ccc(Br)c1F.
What is the InChIKey of tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KNBGUGQNIRCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O3/c1-11-10-22(17(25)26-18(3,4)5)8-9-23(11)16(24)21-14-7-6-13(19)15(20)12(14)2/h6-7,11H,8-10H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 430.32 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171906320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).