[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C22H31N3O5 — CID 25483278

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31N3O5/c1-14(19(27)24-18-8-6-17(7-9-18)23-15(2)26)30-20(28)16-10-12-25(13-11-16)21(29)22(3,4)5/h6-9,14,16H,10-13H2,1-5H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyQNOYTOHOGBKFAM-AWEZNQCLSA-N
MW417.51 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 25483278) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID25483278
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31N3O5/c1-14(19(27)24-18-8-6-17(7-9-18)23-15(2)26)30-20(28)16-10-12-25(13-11-16)21(29)22(3,4)5/h6-9,14,16H,10-13H2,1-5H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyQNOYTOHOGBKFAM-AWEZNQCLSA-N
XLogP2.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711462
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059374
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 25483278) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is QNOYTOHOGBKFAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-14(19(27)24-18-8-6-17(7-9-18)23-15(2)26)30-20(28)16-10-12-25(13-11-16)21(29)22(3,4)5/h6-9,14,16H,10-13H2,1-5H3,(H,23,26)(H,24,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 25483278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).