benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate

C22H25NO5S — CID 155355999

IUPACbenzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1Oc1cccc(CSC(C)=O)c1
InChIInChI=1S/C22H25NO5S/c1-16(24)29-15-18-9-6-10-19(11-18)28-21-13-23(12-20(21)26-2)22(25)27-14-17-7-4-3-5-8-17/h3-11,20-21H,12-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyQAXCRWQBUANWCN-SFTDATJTSA-N
MW415.51 g/mol
LogP3.88
Rot. Bonds7

About benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate

benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 155355999) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
PubChem CID155355999
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namebenzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1Oc1cccc(CSC(C)=O)c1
InChIInChI=1S/C22H25NO5S/c1-16(24)29-15-18-9-6-10-19(11-18)28-21-13-23(12-20(21)26-2)22(25)27-14-17-7-4-3-5-8-17/h3-11,20-21H,12-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyQAXCRWQBUANWCN-SFTDATJTSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155356001
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
CID 155355986
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
(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 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
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
benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate (CID 155355999) is benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1Oc1cccc(CSC(C)=O)c1.
What is the InChIKey of benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is QAXCRWQBUANWCN-SFTDATJTSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-16(24)29-15-18-9-6-10-19(11-18)28-21-13-23(12-20(21)26-2)22(25)27-14-17-7-4-3-5-8-17/h3-11,20-21H,12-15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155355999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).