ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate

C21H30ClN3O4 — CID 8560305

IUPACethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N(CC)CC(=O)Nc2cc(Cl)ccc2C)C1
InChIInChI=1S/C21H30ClN3O4/c1-4-25(13-19(26)23-18-11-17(22)9-8-15(18)3)20(27)14-24-10-6-7-16(12-24)21(28)29-5-2/h8-9,11,16H,4-7,10,12-14H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyFOLRSMRYYAJATI-MRXNPFEDSA-N
MW423.94 g/mol
LogP2.71
Rot. Bonds8

About ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8560305) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8560305
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nameethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N(CC)CC(=O)Nc2cc(Cl)ccc2C)C1
InChIInChI=1S/C21H30ClN3O4/c1-4-25(13-19(26)23-18-11-17(22)9-8-15(18)3)20(27)14-24-10-6-7-16(12-24)21(28)29-5-2/h8-9,11,16H,4-7,10,12-14H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyFOLRSMRYYAJATI-MRXNPFEDSA-N
XLogP2.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8544223
ethyl (3R)-1-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532308
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 3754378
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532524
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate (CID 8560305) is ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)N(CC)CC(=O)Nc2cc(Cl)ccc2C)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is FOLRSMRYYAJATI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-4-25(13-19(26)23-18-11-17(22)9-8-15(18)3)20(27)14-24-10-6-7-16(12-24)21(28)29-5-2/h8-9,11,16H,4-7,10,12-14H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8560305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).