methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate

C20H29BrN2O4 — CID 168992404

IUPACmethyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1CBr
InChIInChI=1S/C20H29BrN2O4/c1-20(2,3)27-19(25)22(4)15-8-10-23(11-9-15)16-6-7-17(18(24)26-5)14(12-16)13-21/h6-7,12,15H,8-11,13H2,1-5H3
InChIKeyWDKUSKQUPGTMPB-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.20
Rot. Bonds4

About methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate

methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate (PubChem CID 168992404) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
PubChem CID168992404
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Namemethyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1CBr
InChIInChI=1S/C20H29BrN2O4/c1-20(2,3)27-19(25)22(4)15-8-10-23(11-9-15)16-6-7-17(18(24)26-5)14(12-16)13-21/h6-7,12,15H,8-11,13H2,1-5H3
InChIKeyWDKUSKQUPGTMPB-UHFFFAOYSA-N
XLogP4.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate
CID 68981339
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl N-[1-[3-[[(3R)-2,6-dioxopiperidin-3-yl]-methylamino]phenyl]piperidin-4-yl]-N-methylcarbamate
CID 170624579
methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate
CID 171548811
methyl (2R)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propanoate
CID 95299629
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate (CID 168992404) is methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate?
The InChIKey is WDKUSKQUPGTMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-20(2,3)27-19(25)22(4)15-8-10-23(11-9-15)16-6-7-17(18(24)26-5)14(12-16)13-21/h6-7,12,15H,8-11,13H2,1-5H3.
What are the key properties of methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate?
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate has a molecular weight of 441.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 168992404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).