methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate

C20H31NO5 — CID 58622985

IUPACmethyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OC(C)(C)C)c2)C(C)([C@@H](C)O)C1
InChIInChI=1S/C20H31NO5/c1-13(22)20(5)12-21(18(23)25-7)11-15(20)14-8-9-16(24-6)17(10-14)26-19(2,3)4/h8-10,13,15,22H,11-12H2,1-7H3/t13-,15+,20?/m1/s1
InChIKeyIZBULHQLZNXVFK-FOQQBSBESA-N
MW365.47 g/mol
LogP3.43
Rot. Bonds4

About methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate

methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 58622985) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID58622985
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Namemethyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OC(C)(C)C)c2)C(C)([C@@H](C)O)C1
InChIInChI=1S/C20H31NO5/c1-13(22)20(5)12-21(18(23)25-7)11-15(20)14-8-9-16(24-6)17(10-14)26-19(2,3)4/h8-10,13,15,22H,11-12H2,1-7H3/t13-,15+,20?/m1/s1
InChIKeyIZBULHQLZNXVFK-FOQQBSBESA-N
XLogP3.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
tert-butyl (3S,4S)-4-(3-butoxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 118927990
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
methyl (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1,3-thiazol-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10200533
methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10003440
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
(1R)-1-[(3R)-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-3-yl]ethanol
CID 69415318
methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885512

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate (CID 58622985) is methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(OC(C)(C)C)c2)C(C)([C@@H](C)O)C1.
What is the InChIKey of methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is IZBULHQLZNXVFK-FOQQBSBESA-N. The full InChI is InChI=1S/C20H31NO5/c1-13(22)20(5)12-21(18(23)25-7)11-15(20)14-8-9-16(24-6)17(10-14)26-19(2,3)4/h8-10,13,15,22H,11-12H2,1-7H3/t13-,15+,20?/m1/s1.
What are the key properties of methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate?
methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58622985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).