tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate

C20H28Cl2N2O4 — CID 163263683

IUPACtert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate
SMILESCCOC[C@@H]1CC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28Cl2N2O4/c1-5-27-12-15-8-7-14(11-24(15)19(26)28-20(2,3)4)23-18(25)13-6-9-16(21)17(22)10-13/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyZDJMAYSFLNZLCM-CABCVRRESA-N
MW431.36 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate

tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate (PubChem CID 163263683) has the molecular formula C20H28Cl2N2O4 and a molecular weight of 431.36 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate
PubChem CID163263683
Molecular FormulaC20H28Cl2N2O4
Molecular Weight431.36 g/mol
Exact Mass430.14
IUPAC Nametert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate
SMILESCCOC[C@@H]1CC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28Cl2N2O4/c1-5-27-12-15-8-7-14(11-24(15)19(26)28-20(2,3)4)23-18(25)13-6-9-16(21)17(22)10-13/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyZDJMAYSFLNZLCM-CABCVRRESA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
CID 134273204
3,4-dichloro-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]benzamide
CID 108559223
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
3,4-dichloro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736500
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 42643386
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate (CID 163263683) is tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate is CCOC[C@@H]1CC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate?
The InChIKey is ZDJMAYSFLNZLCM-CABCVRRESA-N. The full InChI is InChI=1S/C20H28Cl2N2O4/c1-5-27-12-15-8-7-14(11-24(15)19(26)28-20(2,3)4)23-18(25)13-6-9-16(21)17(22)10-13/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3,(H,23,25)/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate?
tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate has a molecular weight of 431.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 163263683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).