tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate

C18H25NO4S — CID 139056761

IUPACtert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)CC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO4S/c1-13-7-9-14(10-8-13)24(22)12-16(20)15-6-5-11-19(15)17(21)23-18(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3/t15-,24+/m0/s1
InChIKeyKVFBYCUTRYCOGY-IZHWHUGBSA-N
MW351.47 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 139056761) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate
PubChem CID139056761
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nametert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)CC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO4S/c1-13-7-9-14(10-8-13)24(22)12-16(20)15-6-5-11-19(15)17(21)23-18(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3/t15-,24+/m0/s1
InChIKeyKVFBYCUTRYCOGY-IZHWHUGBSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-((1-(3-(4-(methylsulfonyl)phenyl)propanoyl)pyrrolidin-3-yl)thio)acetate
CID 86264267
1-[1-(4-Methylphenyl)sulfonyl-2-oxopropyl]pyrrolidin-2-one
CID 15836334
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
N-tert-butyloxycarbonyl-(2S)-2-(4-trifluoromethylphenylthiomethyl)-pyrrolidine
CID 69338860
tert-butyl (2S)-2-[[4-(trifluoromethyl)phenyl]sulfinylmethyl]pyrrolidine-1-carboxylate
CID 69339000
tert-butyl (2S,4S)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142951
tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87143426
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87144957
tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 91415980
tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate
CID 156632470
t-Butyl 2-((phenylthio)carbonyl)pyrrolidine-1-carboxylate
CID 102081099
N-t-butyloxycarbonyl-O-p-toluenesulfonyl-l-proline
CID 129882792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate (CID 139056761) is tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate is Cc1ccc([S@](=O)CC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is KVFBYCUTRYCOGY-IZHWHUGBSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13-7-9-14(10-8-13)24(22)12-16(20)15-6-5-11-19(15)17(21)23-18(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3/t15-,24+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139056761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).