[(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone

C24H29NO2S — CID 70909271

IUPAC[(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone
SMILESCc1ccc(CC[C@H]2CC[C@@H](C)N2C(=O)c2ccc(OC3CSC3)cc2)cc1
InChIInChI=1S/C24H29NO2S/c1-17-3-6-19(7-4-17)8-12-21-11-5-18(2)25(21)24(26)20-9-13-22(14-10-20)27-23-15-28-16-23/h3-4,6-7,9-10,13-14,18,21,23H,5,8,11-12,15-16H2,1-2H3/t18-,21-/m1/s1
InChIKeyMOELPZGWKIXAOX-WIYYLYMNSA-N
MW395.57 g/mol
LogP5.12
Rot. Bonds6

About [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone

[(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone (PubChem CID 70909271) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone
PubChem CID70909271
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name[(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone
SMILESCc1ccc(CC[C@H]2CC[C@@H](C)N2C(=O)c2ccc(OC3CSC3)cc2)cc1
InChIInChI=1S/C24H29NO2S/c1-17-3-6-19(7-4-17)8-12-21-11-5-18(2)25(21)24(26)20-9-13-22(14-10-20)27-23-15-28-16-23/h3-4,6-7,9-10,13-14,18,21,23H,5,8,11-12,15-16H2,1-2H3/t18-,21-/m1/s1
InChIKeyMOELPZGWKIXAOX-WIYYLYMNSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
The IUPAC name of [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone (CID 70909271) is [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
The canonical SMILES for [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone is Cc1ccc(CC[C@H]2CC[C@@H](C)N2C(=O)c2ccc(OC3CSC3)cc2)cc1.
What is the InChIKey of [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
The InChIKey is MOELPZGWKIXAOX-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-17-3-6-19(7-4-17)8-12-21-11-5-18(2)25(21)24(26)20-9-13-22(14-10-20)27-23-15-28-16-23/h3-4,6-7,9-10,13-14,18,21,23H,5,8,11-12,15-16H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
[(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone has a molecular weight of 395.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-methyl-5-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-[4-(thietan-3-yloxy)phenyl]methanone is sourced from PubChem (CID 70909271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).