(2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide

C21H34N2O2S — CID 54763034

IUPAC(2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN1[S@](=O)C(C)(C)C
InChIInChI=1S/C21H34N2O2S/c1-14(2)16-10-8-11-17(15(3)4)19(16)22-20(24)18-12-9-13-23(18)26(25)21(5,6)7/h8,10-11,14-15,18H,9,12-13H2,1-7H3,(H,22,24)/t18-,26+/m0/s1
InChIKeyIHKFXUZBRHBGDL-HFJWLAOPSA-N
MW378.58 g/mol
LogP4.80
Rot. Bonds5

About (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 54763034) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID54763034
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name(2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN1[S@](=O)C(C)(C)C
InChIInChI=1S/C21H34N2O2S/c1-14(2)16-10-8-11-17(15(3)4)19(16)22-20(24)18-12-9-13-23(18)26(25)21(5,6)7/h8,10-11,14-15,18H,9,12-13H2,1-7H3,(H,22,24)/t18-,26+/m0/s1
InChIKeyIHKFXUZBRHBGDL-HFJWLAOPSA-N
XLogP4.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093475
N-(2-methyl-6-propan-2-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343928
methyl 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754548
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
N-[2,6-di(propan-2-yl)phenyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145734
N-[2,6-di(propan-2-yl)phenyl]oxane-4-carboxamide
CID 31962742
N-(2-methyl-6-propan-2-ylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341696
N-[2,6-di(propan-2-yl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682066
N-[2,6-di(propan-2-yl)phenyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108986491
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
4-N-tert-butyl-1-N-(2-methyl-6-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149581
[(7S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl] N-[2,6-di(propan-2-yl)phenyl]carbamate
CID 167428317

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide (CID 54763034) is (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN1[S@](=O)C(C)(C)C.
What is the InChIKey of (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is IHKFXUZBRHBGDL-HFJWLAOPSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-14(2)16-10-8-11-17(15(3)4)19(16)22-20(24)18-12-9-13-23(18)26(25)21(5,6)7/h8,10-11,14-15,18H,9,12-13H2,1-7H3,(H,22,24)/t18-,26+/m0/s1.
What are the key properties of (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 378.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(R)-tert-butylsulfinyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54763034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).