tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate

C20H24BrNO4 — CID 164586232

IUPACtert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1c1ccc(Br)c2ccc(O)cc12
InChIInChI=1S/C20H24BrNO4/c1-20(2,3)26-19(25)22-9-8-13(24)11-18(22)15-6-7-17(21)14-5-4-12(23)10-16(14)15/h4-7,10,13,18,23-24H,8-9,11H2,1-3H3/t13-,18-/m0/s1
InChIKeyPWTJJQOKWRCBBR-UGSOOPFHSA-N
MW422.32 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate

tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 164586232) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate
PubChem CID164586232
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Nametert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1c1ccc(Br)c2ccc(O)cc12
InChIInChI=1S/C20H24BrNO4/c1-20(2,3)26-19(25)22-9-8-13(24)11-18(22)15-6-7-17(21)14-5-4-12(23)10-16(14)15/h4-7,10,13,18,23-24H,8-9,11H2,1-3H3/t13-,18-/m0/s1
InChIKeyPWTJJQOKWRCBBR-UGSOOPFHSA-N
XLogP4.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromonaphthalen-2-ol;tert-butyl 4-hydroxypiperidine-1-carboxylate
CID 164586124
tert-butyl 4-amino-2-(2-bromo-4-fluorophenyl)piperidine-1-carboxylate
CID 165451030
tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68803265
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate (CID 164586232) is tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1c1ccc(Br)c2ccc(O)cc12.
What is the InChIKey of tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is PWTJJQOKWRCBBR-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-20(2,3)26-19(25)22-9-8-13(24)11-18(22)15-6-7-17(21)14-5-4-12(23)10-16(14)15/h4-7,10,13,18,23-24H,8-9,11H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 164586232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).