ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate

C20H26Cl2N2O4 — CID 30955318

IUPACethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)C1
InChIInChI=1S/C20H26Cl2N2O4/c1-4-28-20(27)13-6-5-9-24(11-13)19(26)17(12(2)3)23-18(25)15-8-7-14(21)10-16(15)22/h7-8,10,12-13,17H,4-6,9,11H2,1-3H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyACMDDYQGTZVQGX-DYVFJYSZSA-N
MW429.34 g/mol
LogP3.55
Rot. Bonds6

About ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate (PubChem CID 30955318) has the molecular formula C20H26Cl2N2O4 and a molecular weight of 429.34 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
PubChem CID30955318
Molecular FormulaC20H26Cl2N2O4
Molecular Weight429.34 g/mol
Exact Mass428.13
IUPAC Nameethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)C1
InChIInChI=1S/C20H26Cl2N2O4/c1-4-28-20(27)13-6-5-9-24(11-13)19(26)17(12(2)3)23-18(25)15-8-7-14(21)10-16(15)22/h7-8,10,12-13,17H,4-6,9,11H2,1-3H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyACMDDYQGTZVQGX-DYVFJYSZSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
2,4-dichloro-N-[3-methyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]benzamide
CID 86903159
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate
CID 42697442
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 4213260
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate (CID 30955318) is ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
The InChIKey is ACMDDYQGTZVQGX-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H26Cl2N2O4/c1-4-28-20(27)13-6-5-9-24(11-13)19(26)17(12(2)3)23-18(25)15-8-7-14(21)10-16(15)22/h7-8,10,12-13,17H,4-6,9,11H2,1-3H3,(H,23,25)/t13-,17+/m1/s1.
What are the key properties of ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate has a molecular weight of 429.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 30955318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).