[(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid

C20H26ClFN2O5S — CID 69437802

IUPAC[(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid
SMILESCOC(OC)C(=O)C(Cc1cc(F)ccc1Cl)=C(SC)N1CCC[C@@H](NC(=O)O)C1
InChIInChI=1S/C20H26ClFN2O5S/c1-28-19(29-2)17(25)15(10-12-9-13(22)6-7-16(12)21)18(30-3)24-8-4-5-14(11-24)23-20(26)27/h6-7,9,14,19,23H,4-5,8,10-11H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyUDTMQUMOJPKETR-CQSZACIVSA-N
MW460.96 g/mol
LogP3.52
Rot. Bonds9

About [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid

[(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid (PubChem CID 69437802) has the molecular formula C20H26ClFN2O5S and a molecular weight of 460.96 g/mol. Its IUPAC name is [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid
PubChem CID69437802
Molecular FormulaC20H26ClFN2O5S
Molecular Weight460.96 g/mol
Exact Mass460.12
IUPAC Name[(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid
SMILESCOC(OC)C(=O)C(Cc1cc(F)ccc1Cl)=C(SC)N1CCC[C@@H](NC(=O)O)C1
InChIInChI=1S/C20H26ClFN2O5S/c1-28-19(29-2)17(25)15(10-12-9-13(22)6-7-16(12)21)18(30-3)24-8-4-5-14(11-24)23-20(26)27/h6-7,9,14,19,23H,4-5,8,10-11H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyUDTMQUMOJPKETR-CQSZACIVSA-N
XLogP3.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate
CID 86611839
[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid
CID 69438374
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
tert-butyl (E)-3-[(2-chloro-5-fluorophenyl)methylamino]-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]prop-2-enoate;tert-butyl (E)-2-isocyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]but-2-enoate
CID 160587124
N-[(3S)-1-[2-(4-hydroxy-3,5-dimethoxyphenyl)acetyl]piperidin-3-yl]-2-methylpropanamide
CID 100734340
tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
N-[(3R)-1-[2-[(2,5-difluorophenyl)methylsulfanyl]acetyl]piperidin-3-yl]acetamide
CID 97321462
3-(2-chloro-5-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one
CID 102617821
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 94140906
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
(5-fluoro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493446

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid (CID 69437802) is [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid is COC(OC)C(=O)C(Cc1cc(F)ccc1Cl)=C(SC)N1CCC[C@@H](NC(=O)O)C1.
What is the InChIKey of [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid?
The InChIKey is UDTMQUMOJPKETR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26ClFN2O5S/c1-28-19(29-2)17(25)15(10-12-9-13(22)6-7-16(12)21)18(30-3)24-8-4-5-14(11-24)23-20(26)27/h6-7,9,14,19,23H,4-5,8,10-11H2,1-3H3,(H,26,27)/t14-/m1/s1.
What are the key properties of [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid has a molecular weight of 460.96 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 69437802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).