[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C20H29N3O4 — CID 8914867

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C20H29N3O4/c1-14(2)22-20(26)21-11-16-6-8-17(9-7-16)19(25)27-13-18(24)23-10-4-5-15(3)12-23/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyDJESEDUOWVSAMT-HNNXBMFYSA-N
MW375.47 g/mol
LogP2.31
Rot. Bonds6

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8914867) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8914867
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C20H29N3O4/c1-14(2)22-20(26)21-11-16-6-8-17(9-7-16)19(25)27-13-18(24)23-10-4-5-15(3)12-23/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyDJESEDUOWVSAMT-HNNXBMFYSA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195508
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734832
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734834
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441601

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8914867) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCC[C@H](C)C2)cc1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is DJESEDUOWVSAMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14(2)22-20(26)21-11-16-6-8-17(9-7-16)19(25)27-13-18(24)23-10-4-5-15(3)12-23/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 375.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8914867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).