[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate

C21H29N3O6 — CID 108548117

IUPAC[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29N3O6/c1-14(25)29-17-7-5-6-15(12-17)19(27)24-10-8-16(9-11-24)23-18(26)13-22-20(28)30-21(2,3)4/h5-7,12,16H,8-11,13H2,1-4H3,(H,22,28)(H,23,26)
InChIKeyPFXZOBLLLURCGJ-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.86
Rot. Bonds5

About [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108548117) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108548117
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29N3O6/c1-14(25)29-17-7-5-6-15(12-17)19(27)24-10-8-16(9-11-24)23-18(26)13-22-20(28)30-21(2,3)4/h5-7,12,16H,8-11,13H2,1-4H3,(H,22,28)(H,23,26)
InChIKeyPFXZOBLLLURCGJ-UHFFFAOYSA-N
XLogP1.86
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108563337
tert-butyl N-[2-oxo-2-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548177
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927578
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548176
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108556647

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate (CID 108548117) is [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is PFXZOBLLLURCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-14(25)29-17-7-5-6-15(12-17)19(27)24-10-8-16(9-11-24)23-18(26)13-22-20(28)30-21(2,3)4/h5-7,12,16H,8-11,13H2,1-4H3,(H,22,28)(H,23,26).
What are the key properties of [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 419.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108548117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).