tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate

C18H26BrNO3 — CID 175470940

IUPACtert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
SMILESCOC1C[C@H](c2cccc(Br)c2)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C18H26BrNO3/c1-12-11-20(17(21)23-18(2,3)4)15(10-16(12)22-5)13-7-6-8-14(19)9-13/h6-9,12,15-16H,10-11H2,1-5H3/t12?,15-,16?/m1/s1
InChIKeyPNGZJWLUBVGWPB-DSSZZKGTSA-N
MW384.31 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate

tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate (PubChem CID 175470940) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
PubChem CID175470940
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Nametert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
SMILESCOC1C[C@H](c2cccc(Br)c2)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C18H26BrNO3/c1-12-11-20(17(21)23-18(2,3)4)15(10-16(12)22-5)13-7-6-8-14(19)9-13/h6-9,12,15-16H,10-11H2,1-5H3/t12?,15-,16?/m1/s1
InChIKeyPNGZJWLUBVGWPB-DSSZZKGTSA-N
XLogP4.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
CID 175932527
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
CID 167386572
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 164752232
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 130363403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate (CID 175470940) is tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate is COC1C[C@H](c2cccc(Br)c2)N(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate?
The InChIKey is PNGZJWLUBVGWPB-DSSZZKGTSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-12-11-20(17(21)23-18(2,3)4)15(10-16(12)22-5)13-7-6-8-14(19)9-13/h6-9,12,15-16H,10-11H2,1-5H3/t12?,15-,16?/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate?
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 175470940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).