tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol

C20H33Cl2NO3 — CID 143798951

IUPACtert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
SMILESCC.CO.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2NO2.C2H6.CH4O/c1-11-10-20(16(21)22-17(2,3)4)8-7-13(11)12-5-6-14(18)15(19)9-12;2*1-2/h5-6,9,11,13H,7-8,10H2,1-4H3;1-2H3;2H,1H3/t11-,13+;;/m1../s1
InChIKeyHUWZGFKCRKGRBW-FZIZHOOBSA-N
MW406.39 g/mol
LogP5.99
Rot. Bonds1

About tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol

tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol (PubChem CID 143798951) has the molecular formula C20H33Cl2NO3 and a molecular weight of 406.39 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
PubChem CID143798951
Molecular FormulaC20H33Cl2NO3
Molecular Weight406.39 g/mol
Exact Mass405.18
IUPAC Nametert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
SMILESCC.CO.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2NO2.C2H6.CH4O/c1-11-10-20(16(21)22-17(2,3)4)8-7-13(11)12-5-6-14(18)15(19)9-12;2*1-2/h5-6,9,11,13H,7-8,10H2,1-4H3;1-2H3;2H,1H3/t11-,13+;;/m1../s1
InChIKeyHUWZGFKCRKGRBW-FZIZHOOBSA-N
XLogP5.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-(3-hydroxypenta-1,4-dien-3-yl)-1,4-oxazepane-4-carboxylate
CID 66976741

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol?
The IUPAC name of tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol (CID 143798951) is tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol.
What is the SMILES notation for tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol?
The canonical SMILES for tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol is CC.CO.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol?
The InChIKey is HUWZGFKCRKGRBW-FZIZHOOBSA-N. The full InChI is InChI=1S/C17H23Cl2NO2.C2H6.CH4O/c1-11-10-20(16(21)22-17(2,3)4)8-7-13(11)12-5-6-14(18)15(19)9-12;2*1-2/h5-6,9,11,13H,7-8,10H2,1-4H3;1-2H3;2H,1H3/t11-,13+;;/m1../s1.
What are the key properties of tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol?
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol has a molecular weight of 406.39 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol is sourced from PubChem (CID 143798951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).