[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C17H22N2O5 — CID 8678453

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)C1
InChIInChI=1S/C17H22N2O5/c1-12-3-2-8-19(9-12)16(21)11-24-17(22)13-4-6-14(7-5-13)23-10-15(18)20/h4-7,12H,2-3,8-11H2,1H3,(H2,18,20)/t12-/m0/s1
InChIKeySRBMGEQDTNQUNZ-LBPRGKRZSA-N
MW334.37 g/mol
LogP0.97
Rot. Bonds6

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678453) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678453
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)C1
InChIInChI=1S/C17H22N2O5/c1-12-3-2-8-19(9-12)16(21)11-24-17(22)13-4-6-14(7-5-13)23-10-15(18)20/h4-7,12H,2-3,8-11H2,1H3,(H2,18,20)/t12-/m0/s1
InChIKeySRBMGEQDTNQUNZ-LBPRGKRZSA-N
XLogP0.97
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678453) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is C[C@H]1CCCN(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is SRBMGEQDTNQUNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12-3-2-8-19(9-12)16(21)11-24-17(22)13-4-6-14(7-5-13)23-10-15(18)20/h4-7,12H,2-3,8-11H2,1H3,(H2,18,20)/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 334.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).