methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate

C19H28N2O6S — CID 19377890

IUPACmethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
SMILESCOC(=O)c1cccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1S(C)(=O)=O
InChIInChI=1S/C19H28N2O6S/c1-19(2,3)27-18(23)20-13-9-11-21(12-10-13)15-8-6-7-14(17(22)26-4)16(15)28(5,24)25/h6-8,13H,9-12H2,1-5H3,(H,20,23)
InChIKeyBXQGLRZKFLQQHH-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate

methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate (PubChem CID 19377890) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
PubChem CID19377890
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
SMILESCOC(=O)c1cccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1S(C)(=O)=O
InChIInChI=1S/C19H28N2O6S/c1-19(2,3)27-18(23)20-13-9-11-21(12-10-13)15-8-6-7-14(17(22)26-4)16(15)28(5,24)25/h6-8,13H,9-12H2,1-5H3,(H,20,23)
InChIKeyBXQGLRZKFLQQHH-UHFFFAOYSA-N
XLogP2.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377830
methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 172876083
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065
tert-butyl N-[1-(2-azidophenyl)piperidin-4-yl]carbamate
CID 169325609
tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377799
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 166637648
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate?
The IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate (CID 19377890) is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate is COC(=O)c1cccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1S(C)(=O)=O.
What is the InChIKey of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate?
The InChIKey is BXQGLRZKFLQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-19(2,3)27-18(23)20-13-9-11-21(12-10-13)15-8-6-7-14(17(22)26-4)16(15)28(5,24)25/h6-8,13H,9-12H2,1-5H3,(H,20,23).
What are the key properties of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate?
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate is sourced from PubChem (CID 19377890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).