benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate

C26H34N2O7S — CID 155355986

IUPACbenzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C26H34N2O7S/c1-27(22-11-13-33-14-12-22)36(30,31)19-21-9-6-10-23(15-21)35-25-17-28(16-24(25)32-2)26(29)34-18-20-7-4-3-5-8-20/h3-10,15,22,24-25H,11-14,16-19H2,1-2H3/t24-,25-/m0/s1
InChIKeyREKPMWWEEQRSOV-DQEYMECFSA-N
MW518.63 g/mol
LogP3.04
Rot. Bonds9

About benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate

benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 155355986) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID155355986
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Namebenzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C26H34N2O7S/c1-27(22-11-13-33-14-12-22)36(30,31)19-21-9-6-10-23(15-21)35-25-17-28(16-24(25)32-2)26(29)34-18-20-7-4-3-5-8-20/h3-10,15,22,24-25H,11-14,16-19H2,1-2H3/t24-,25-/m0/s1
InChIKeyREKPMWWEEQRSOV-DQEYMECFSA-N
XLogP3.04
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 155356137
1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 142424285
benzyl 3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155356001
benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155355999
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide
CID 142424274
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate (CID 155355986) is benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1.
What is the InChIKey of benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is REKPMWWEEQRSOV-DQEYMECFSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-27(22-11-13-33-14-12-22)36(30,31)19-21-9-6-10-23(15-21)35-25-17-28(16-24(25)32-2)26(29)34-18-20-7-4-3-5-8-20/h3-10,15,22,24-25H,11-14,16-19H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155355986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).