tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate

C33H43F3N2O8S — CID 70894594

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
SMILESCOCCOCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(OS(=O)C(F)(F)F)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C33H43F3N2O8S/c1-32(2,3)45-31(40)37-12-11-28(24-7-6-8-26(18-24)46-47(41)33(34,35)36)29(20-37)30(39)38(25-9-10-25)19-22-15-23(17-27(16-22)43-5)21-44-14-13-42-4/h6-8,15-18,25,28-29H,9-14,19-21H2,1-5H3/t28-,29+,47?/m1/s1
InChIKeyCQLVPXLKJIZZFE-WGJHZAJLSA-N
MW684.77 g/mol
LogP5.95
Rot. Bonds13

About tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate (PubChem CID 70894594) has the molecular formula C33H43F3N2O8S and a molecular weight of 684.77 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
PubChem CID70894594
Molecular FormulaC33H43F3N2O8S
Molecular Weight684.77 g/mol
Exact Mass684.27
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
SMILESCOCCOCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(OS(=O)C(F)(F)F)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C33H43F3N2O8S/c1-32(2,3)45-31(40)37-12-11-28(24-7-6-8-26(18-24)46-47(41)33(34,35)36)29(20-37)30(39)38(25-9-10-25)19-22-15-23(17-27(16-22)43-5)21-44-14-13-42-4/h6-8,15-18,25,28-29H,9-14,19-21H2,1-5H3/t28-,29+,47?/m1/s1
InChIKeyCQLVPXLKJIZZFE-WGJHZAJLSA-N
XLogP5.95
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
CID 58005811
tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate
CID 58005533
tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58483810
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
CID 58006084
tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 67062134
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate
CID 58005868
tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 66900125
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
CID 86639853
tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate
CID 58005543

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate (CID 70894594) is tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate is COCCOCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(OS(=O)C(F)(F)F)c2)C2CC2)cc(OC)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate?
The InChIKey is CQLVPXLKJIZZFE-WGJHZAJLSA-N. The full InChI is InChI=1S/C33H43F3N2O8S/c1-32(2,3)45-31(40)37-12-11-28(24-7-6-8-26(18-24)46-47(41)33(34,35)36)29(20-37)30(39)38(25-9-10-25)19-22-15-23(17-27(16-22)43-5)21-44-14-13-42-4/h6-8,15-18,25,28-29H,9-14,19-21H2,1-5H3/t28-,29+,47?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate has a molecular weight of 684.77 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 70894594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).