methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate

C26H35NO5 — CID 10297096

IUPACmethyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OCCCCc3ccccc3)c2)[C@](C)([C@H](C)O)C1
InChIInChI=1S/C26H35NO5/c1-19(28)26(2)18-27(25(29)31-4)17-22(26)21-13-14-23(30-3)24(16-21)32-15-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,13-14,16,19,22,28H,8-9,12,15,17-18H2,1-4H3/t19-,22-,26-/m0/s1
InChIKeyGYRMQJKAPKDMOF-NHZRIVAWSA-N
MW441.57 g/mol
LogP4.65
Rot. Bonds9

About methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 10297096) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID10297096
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namemethyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OCCCCc3ccccc3)c2)[C@](C)([C@H](C)O)C1
InChIInChI=1S/C26H35NO5/c1-19(28)26(2)18-27(25(29)31-4)17-22(26)21-13-14-23(30-3)24(16-21)32-15-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,13-14,16,19,22,28H,8-9,12,15,17-18H2,1-4H3/t19-,22-,26-/m0/s1
InChIKeyGYRMQJKAPKDMOF-NHZRIVAWSA-N
XLogP4.65
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylpropoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10094057
methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10003440
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,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 69417844
tert-butyl (3S,4S)-4-(3-butoxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 118927990
methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
CID 58622985
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
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
CID 22246662
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate (CID 10297096) is methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(OCCCCc3ccccc3)c2)[C@](C)([C@H](C)O)C1.
What is the InChIKey of methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is GYRMQJKAPKDMOF-NHZRIVAWSA-N. The full InChI is InChI=1S/C26H35NO5/c1-19(28)26(2)18-27(25(29)31-4)17-22(26)21-13-14-23(30-3)24(16-21)32-15-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,13-14,16,19,22,28H,8-9,12,15,17-18H2,1-4H3/t19-,22-,26-/m0/s1.
What are the key properties of methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10297096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).