potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate

C16H21KN2O5S — CID 167957126

IUPACpotassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cccc(C(C)NC(=O)N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)[O-])c1.[K+]
InChIInChI=1S/C16H22N2O5S.K/c1-10-5-4-6-12(7-10)11(2)17-16(21)18-9-13(24(3,22)23)8-14(18)15(19)20;/h4-7,11,13-14H,8-9H2,1-3H3,(H,17,21)(H,19,20);/q;+1/p-1/t11?,13-,14+;/m1./s1
InChIKeyLFMPSDPRAZQEDJ-FKZJAIKDSA-M
MW392.52 g/mol
LogP-2.99
Rot. Bonds4

About potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate

potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 167957126) has the molecular formula C16H21KN2O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID167957126
Molecular FormulaC16H21KN2O5S
Molecular Weight392.52 g/mol
Exact Mass392.08
IUPAC Namepotassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cccc(C(C)NC(=O)N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)[O-])c1.[K+]
InChIInChI=1S/C16H22N2O5S.K/c1-10-5-4-6-12(7-10)11(2)17-16(21)18-9-13(24(3,22)23)8-14(18)15(19)20;/h4-7,11,13-14H,8-9H2,1-3H3,(H,17,21)(H,19,20);/q;+1/p-1/t11?,13-,14+;/m1./s1
InChIKeyLFMPSDPRAZQEDJ-FKZJAIKDSA-M
XLogP-2.99
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 131961104
(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000432
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
2-(cyclopropylmethylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81361527
N-[(1S)-1-(3-methylphenyl)ethyl]methanesulfonamide
CID 81360320
(3R)-3-methylsulfonyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124727498
N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 75418181
(2S)-2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]propanamide
CID 81361090
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
N-[1-[3-(methanesulfonamido)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 71939059
(2S,4R)-4-hydroxy-1-[1-(4-methylphenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63844244

Frequently Asked Questions

What is the IUPAC name of potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate (CID 167957126) is potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate is Cc1cccc(C(C)NC(=O)N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)[O-])c1.[K+].
What is the InChIKey of potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is LFMPSDPRAZQEDJ-FKZJAIKDSA-M. The full InChI is InChI=1S/C16H22N2O5S.K/c1-10-5-4-6-12(7-10)11(2)17-16(21)18-9-13(24(3,22)23)8-14(18)15(19)20;/h4-7,11,13-14H,8-9H2,1-3H3,(H,17,21)(H,19,20);/q;+1/p-1/t11?,13-,14+;/m1./s1.
What are the key properties of potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 392.52 g/mol, XLogP of -2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 167957126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).