methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate

C20H29N3O5 — CID 90085065

IUPACmethyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)21-14-9-11-23(12-10-14)13-17(24)22-16-8-6-5-7-15(16)18(25)27-4/h5-8,14H,9-13H2,1-4H3,(H,21,26)(H,22,24)
InChIKeySCSFLHWRHHJYRW-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 90085065) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
PubChem CID90085065
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namemethyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)21-14-9-11-23(12-10-14)13-17(24)22-16-8-6-5-7-15(16)18(25)27-4/h5-8,14H,9-13H2,1-4H3,(H,21,26)(H,22,24)
InChIKeySCSFLHWRHHJYRW-UHFFFAOYSA-N
XLogP2.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512994
methyl 2-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]benzoate
CID 11837383
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 172876083
methyl 2-[(1-ethylpiperidin-4-yl)carbamoylamino]benzoate
CID 6465197
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
CID 60512864
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate (CID 90085065) is methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is SCSFLHWRHHJYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)21-14-9-11-23(12-10-14)13-17(24)22-16-8-6-5-7-15(16)18(25)27-4/h5-8,14H,9-13H2,1-4H3,(H,21,26)(H,22,24).
What are the key properties of methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 391.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 90085065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).