benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate

C25H31BrN2O4 — CID 171383376

IUPACbenzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)cc(C(=O)OCc3ccccc3)c2)CC1
InChIInChI=1S/C25H31BrN2O4/c1-25(2,3)32-24(30)27-22-9-11-28(12-10-22)16-19-13-20(15-21(26)14-19)23(29)31-17-18-7-5-4-6-8-18/h4-8,13-15,22H,9-12,16-17H2,1-3H3,(H,27,30)
InChIKeyIULIMDVUBWWFOW-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.30
Rot. Bonds6

About benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate

benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (PubChem CID 171383376) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
PubChem CID171383376
Molecular FormulaC25H31BrN2O4
Molecular Weight503.44 g/mol
Exact Mass502.15
IUPAC Namebenzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)cc(C(=O)OCc3ccccc3)c2)CC1
InChIInChI=1S/C25H31BrN2O4/c1-25(2,3)32-24(30)27-22-9-11-28(12-10-22)16-19-13-20(15-21(26)14-19)23(29)31-17-18-7-5-4-6-8-18/h4-8,13-15,22H,9-12,16-17H2,1-3H3,(H,27,30)
InChIKeyIULIMDVUBWWFOW-UHFFFAOYSA-N
XLogP5.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171383380
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl N-[1-[(3-bromo-2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647921

Frequently Asked Questions

What is the IUPAC name of benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (CID 171383376) is benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)cc(C(=O)OCc3ccccc3)c2)CC1.
What is the InChIKey of benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The InChIKey is IULIMDVUBWWFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-25(2,3)32-24(30)27-22-9-11-28(12-10-22)16-19-13-20(15-21(26)14-19)23(29)31-17-18-7-5-4-6-8-18/h4-8,13-15,22H,9-12,16-17H2,1-3H3,(H,27,30).
What are the key properties of benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate has a molecular weight of 503.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 171383376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).