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

C26H35NO5 — CID 10003440

IUPACmethyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](c2ccc(OC)c(OC(C)CCc3ccccc3)c2)[C@](C)(C(C)O)C1
InChIInChI=1S/C26H35NO5/c1-18(11-12-20-9-7-6-8-10-20)32-24-15-21(13-14-23(24)30-4)22-16-27(25(29)31-5)17-26(22,3)19(2)28/h6-10,13-15,18-19,22,28H,11-12,16-17H2,1-5H3/t18?,19?,22-,26+/m1/s1
InChIKeyAUVSRWAOZLJZSL-UYQRPICLSA-N
MW441.57 g/mol
LogP4.65
Rot. Bonds8

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

methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 10003440) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID10003440
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namemethyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](c2ccc(OC)c(OC(C)CCc3ccccc3)c2)[C@](C)(C(C)O)C1
InChIInChI=1S/C26H35NO5/c1-18(11-12-20-9-7-6-8-10-20)32-24-15-21(13-14-23(24)30-4)22-16-27(25(29)31-5)17-26(22,3)19(2)28/h6-10,13-15,18-19,22,28H,11-12,16-17H2,1-5H3/t18?,19?,22-,26+/m1/s1
InChIKeyAUVSRWAOZLJZSL-UYQRPICLSA-N
XLogP4.65
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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 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)-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
methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 69417844
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
benzyl N-[2-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 22246486

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate (CID 10003440) is methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@H](c2ccc(OC)c(OC(C)CCc3ccccc3)c2)[C@](C)(C(C)O)C1.
What is the InChIKey of methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is AUVSRWAOZLJZSL-UYQRPICLSA-N. The full InChI is InChI=1S/C26H35NO5/c1-18(11-12-20-9-7-6-8-10-20)32-24-15-21(13-14-23(24)30-4)22-16-27(25(29)31-5)17-26(22,3)19(2)28/h6-10,13-15,18-19,22,28H,11-12,16-17H2,1-5H3/t18?,19?,22-,26+/m1/s1.
What are the key properties of methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10003440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).