methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C25H29N3O5 — CID 19772583

IUPACmethyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H29N3O5/c1-3-22(29)28(19-9-5-4-6-10-19)25(23(30)32-2)13-15-26(16-14-25)17-18-27-20-11-7-8-12-21(20)33-24(27)31/h4-12H,3,13-18H2,1-2H3
InChIKeySNRCFUVGNPSHNJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.05
Rot. Bonds7

About methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 19772583) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID19772583
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H29N3O5/c1-3-22(29)28(19-9-5-4-6-10-19)25(23(30)32-2)13-15-26(16-14-25)17-18-27-20-11-7-8-12-21(20)33-24(27)31/h4-12H,3,13-18H2,1-2H3
InChIKeySNRCFUVGNPSHNJ-UHFFFAOYSA-N
XLogP3.05
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14879904
methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 67588642
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
CID 53341592
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873763
ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 69021348
methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14879907
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11721497

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 19772583) is methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is SNRCFUVGNPSHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-22(29)28(19-9-5-4-6-10-19)25(23(30)32-2)13-15-26(16-14-25)17-18-27-20-11-7-8-12-21(20)33-24(27)31/h4-12H,3,13-18H2,1-2H3.
What are the key properties of methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 19772583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).