[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate

C17H23N3O4 — CID 8804135

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(NC(N)=O)c2)C1
InChIInChI=1S/C17H23N3O4/c1-11-6-12(2)9-20(8-11)15(21)10-24-16(22)13-4-3-5-14(7-13)19-17(18)23/h3-5,7,11-12H,6,8-10H2,1-2H3,(H3,18,19,23)/t11-,12-/m0/s1
InChIKeyJYAMAOQJLMAFMQ-RYUDHWBXSA-N
MW333.39 g/mol
LogP1.84
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate (PubChem CID 8804135) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
PubChem CID8804135
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(NC(N)=O)c2)C1
InChIInChI=1S/C17H23N3O4/c1-11-6-12(2)9-20(8-11)15(21)10-24-16(22)13-4-3-5-14(7-13)19-17(18)23/h3-5,7,11-12H,6,8-10H2,1-2H3,(H3,18,19,23)/t11-,12-/m0/s1
InChIKeyJYAMAOQJLMAFMQ-RYUDHWBXSA-N
XLogP1.84
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491891
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491883
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204672
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520859
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726008
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823706
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate (CID 8804135) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(NC(N)=O)c2)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate?
The InChIKey is JYAMAOQJLMAFMQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11-6-12(2)9-20(8-11)15(21)10-24-16(22)13-4-3-5-14(7-13)19-17(18)23/h3-5,7,11-12H,6,8-10H2,1-2H3,(H3,18,19,23)/t11-,12-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate has a molecular weight of 333.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8804135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).