methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate

C19H24N2O5S — CID 10200533

IUPACmethyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(Oc3nccs3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C19H24N2O5S/c1-12(22)19(2)11-21(18(23)25-4)10-14(19)13-5-6-15(24-3)16(9-13)26-17-20-7-8-27-17/h5-9,12,14,22H,10-11H2,1-4H3/t12-,14+,19+/m1/s1
InChIKeyDFGRMHMFDABCEA-UHYGZKCKSA-N
MW392.48 g/mol
LogP3.50
Rot. Bonds5

About methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 10200533) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID10200533
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namemethyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(Oc3nccs3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C19H24N2O5S/c1-12(22)19(2)11-21(18(23)25-4)10-14(19)13-5-6-15(24-3)16(9-13)26-17-20-7-8-27-17/h5-9,12,14,22H,10-11H2,1-4H3/t12-,14+,19+/m1/s1
InChIKeyDFGRMHMFDABCEA-UHYGZKCKSA-N
XLogP3.50
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
CID 58622985
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10021619
methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylpropoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10094057
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10297096
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10003440
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone
CID 154632149
tert-butyl (3S,4S)-4-(3-butoxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 118927990
methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 10249990
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 22246413

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate (CID 10200533) is methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(Oc3nccs3)c2)[C@](C)([C@@H](C)O)C1.
What is the InChIKey of methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is DFGRMHMFDABCEA-UHYGZKCKSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12(22)19(2)11-21(18(23)25-4)10-14(19)13-5-6-15(24-3)16(9-13)26-17-20-7-8-27-17/h5-9,12,14,22H,10-11H2,1-4H3/t12-,14+,19+/m1/s1.
What are the key properties of methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10200533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).