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

C19H27BrN2O4 — CID 169422597

IUPACmethyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-15-6-5-9-22(12-15)11-14-10-13(17(23)25-4)7-8-16(14)20/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyBXRSOLQOGDDQSW-HNNXBMFYSA-N
MW427.34 g/mol
LogP3.72
Rot. Bonds4

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

methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (PubChem CID 169422597) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
PubChem CID169422597
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-15-6-5-9-22(12-15)11-14-10-13(17(23)25-4)7-8-16(14)20/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyBXRSOLQOGDDQSW-HNNXBMFYSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 170906756
tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 173262621
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (CID 169422597) is methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Br)c(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The InChIKey is BXRSOLQOGDDQSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-15-6-5-9-22(12-15)11-14-10-13(17(23)25-4)7-8-16(14)20/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,21,24)/t15-/m0/s1.
What are the key properties of methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate has a molecular weight of 427.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 169422597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).