tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate

C17H25BrN2O4 — CID 90329845

IUPACtert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(O)(O)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-12-11-19(15(21)24-16(2,3)4)9-10-20(12)17(22,23)13-7-5-6-8-14(13)18/h5-8,12,22-23H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyUPNRMMWDLRAXAQ-GFCCVEGCSA-N
MW401.30 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 90329845) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate
PubChem CID90329845
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Nametert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(O)(O)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-12-11-19(15(21)24-16(2,3)4)9-10-20(12)17(22,23)13-7-5-6-8-14(13)18/h5-8,12,22-23H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyUPNRMMWDLRAXAQ-GFCCVEGCSA-N
XLogP2.49
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
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CID 170456420
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
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 (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate (CID 90329845) is tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(O)(O)c1ccccc1Br.
What is the InChIKey of tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UPNRMMWDLRAXAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-12-11-19(15(21)24-16(2,3)4)9-10-20(12)17(22,23)13-7-5-6-8-14(13)18/h5-8,12,22-23H,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90329845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).