tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate

C23H26N2O3S — CID 59428429

IUPACtert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(Sc2ccccc2C#N)ccc1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H26N2O3S/c1-23(2,3)28-22(26)25-12-11-17(15-25)19-10-9-18(13-20(19)27-4)29-21-8-6-5-7-16(21)14-24/h5-10,13,17H,11-12,15H2,1-4H3
InChIKeyYFJLPWDAEPFXJU-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate (PubChem CID 59428429) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
PubChem CID59428429
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nametert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(Sc2ccccc2C#N)ccc1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H26N2O3S/c1-23(2,3)28-22(26)25-12-11-17(15-25)19-10-9-18(13-20(19)27-4)29-21-8-6-5-7-16(21)14-24/h5-10,13,17H,11-12,15H2,1-4H3
InChIKeyYFJLPWDAEPFXJU-UHFFFAOYSA-N
XLogP5.44
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-(2-cyanophenyl)sulfinyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877134
tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877481
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
tert-butyl 3-(6-amino-2-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 138571293
tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 96510525
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate (CID 59428429) is tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate is COc1cc(Sc2ccccc2C#N)ccc1C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
The InChIKey is YFJLPWDAEPFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-23(2,3)28-22(26)25-12-11-17(15-25)19-10-9-18(13-20(19)27-4)29-21-8-6-5-7-16(21)14-24/h5-10,13,17H,11-12,15H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).