tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

C17H24BrNO3 — CID 126678374

IUPACtert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)cc2)[C@H](CO)C1
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyOMUQMTRSXRMUJX-ZFWWWQNUSA-N
MW370.29 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 126678374) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID126678374
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)cc2)[C@H](CO)C1
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyOMUQMTRSXRMUJX-ZFWWWQNUSA-N
XLogP3.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromophenyl)-3-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 86604434
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
CID 11153739

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (CID 126678374) is tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)cc2)[C@H](CO)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is OMUQMTRSXRMUJX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 126678374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).