ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate

C20H27ClN2O4 — CID 51159672

IUPACethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)C1
InChIInChI=1S/C20H27ClN2O4/c1-4-27-20(26)14-8-7-11-23(12-14)19(25)17(13(2)3)22-18(24)15-9-5-6-10-16(15)21/h5-6,9-10,13-14,17H,4,7-8,11-12H2,1-3H3,(H,22,24)
InChIKeyCTWWQZMSAZSBMM-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.90
Rot. Bonds6

About ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate

ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate (PubChem CID 51159672) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
PubChem CID51159672
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Nameethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)C1
InChIInChI=1S/C20H27ClN2O4/c1-4-27-20(26)14-8-7-11-23(12-14)19(25)17(13(2)3)22-18(24)15-9-5-6-10-16(15)21/h5-6,9-10,13-14,17H,4,7-8,11-12H2,1-3H3,(H,22,24)
InChIKeyCTWWQZMSAZSBMM-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate
CID 42697442
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate (CID 51159672) is ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)C1.
What is the InChIKey of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
The InChIKey is CTWWQZMSAZSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-4-27-20(26)14-8-7-11-23(12-14)19(25)17(13(2)3)22-18(24)15-9-5-6-10-16(15)21/h5-6,9-10,13-14,17H,4,7-8,11-12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate?
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 51159672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).