1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide

C29H36Cl2F2N2O7 — CID 162312153

IUPAC1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-]
InChIInChI=1S/C29H34Cl2F2N2O6.H2O/c1-29(2,3)41-28(37)35-11-5-4-6-22(35)26(36)39-24(13-19-20(30)14-34-15-21(19)31)18-9-10-23(40-27(32)33)25(12-18)38-16-17-7-8-17;/h9-10,12,14-15,17,22,24,27H,4-8,11,13,16H2,1-3H3;1H2/t22-,24-;/m0./s1
InChIKeyLPPPQCNUCXKWLV-XYOGLKKJSA-N
MW633.52 g/mol
LogP6.64
Rot. Bonds10

About 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide

1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide (PubChem CID 162312153) has the molecular formula C29H36Cl2F2N2O7 and a molecular weight of 633.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide
PubChem CID162312153
Molecular FormulaC29H36Cl2F2N2O7
Molecular Weight633.52 g/mol
Exact Mass632.19
IUPAC Name1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-]
InChIInChI=1S/C29H34Cl2F2N2O6.H2O/c1-29(2,3)41-28(37)35-11-5-4-6-22(35)26(36)39-24(13-19-20(30)14-34-15-21(19)31)18-9-10-23(40-27(32)33)25(12-18)38-16-17-7-8-17;/h9-10,12,14-15,17,22,24,27H,4-8,11,13,16H2,1-3H3;1H2/t22-,24-;/m0./s1
InChIKeyLPPPQCNUCXKWLV-XYOGLKKJSA-N
XLogP6.64
TPSA118.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide with MolForge

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Related Compounds

1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 137497074
1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate
CID 90186787
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)azetidine-3-carboxylate hydroxide
CID 162310793
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 71092693
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 161341139
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
CID 140603600
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 158693252
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
CID 140603733
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 140635096
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 158735334
tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate
CID 144638697

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide?
The IUPAC name of 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide (CID 162312153) is 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide?
The canonical SMILES for 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-].
What is the InChIKey of 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide?
The InChIKey is LPPPQCNUCXKWLV-XYOGLKKJSA-N. The full InChI is InChI=1S/C29H34Cl2F2N2O6.H2O/c1-29(2,3)41-28(37)35-11-5-4-6-22(35)26(36)39-24(13-19-20(30)14-34-15-21(19)31)18-9-10-23(40-27(32)33)25(12-18)38-16-17-7-8-17;/h9-10,12,14-15,17,22,24,27H,4-8,11,13,16H2,1-3H3;1H2/t22-,24-;/m0./s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide?
1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide has a molecular weight of 633.52 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide is sourced from PubChem (CID 162312153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).