(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide

C17H25FN2O2S — CID 97306073

IUPAC(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCC[C@@H]1C(C)(C)O
InChIInChI=1S/C17H25FN2O2S/c1-17(2,22)15-5-4-8-20(15)16(21)19-10-12-6-7-14(18)9-13(12)11-23-3/h6-7,9,15,22H,4-5,8,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyFRJNITYPVVNSGN-OAHLLOKOSA-N
MW340.46 g/mol
LogP3.13
Rot. Bonds5

About (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide

(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 97306073) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
PubChem CID97306073
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Name(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCC[C@@H]1C(C)(C)O
InChIInChI=1S/C17H25FN2O2S/c1-17(2,22)15-5-4-8-20(15)16(21)19-10-12-6-7-14(18)9-13(12)11-23-3/h6-7,9,15,22H,4-5,8,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyFRJNITYPVVNSGN-OAHLLOKOSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71856849
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71972362
(2R)-N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 97306061
N-[2-(cyclopropylmethoxy)-4-fluorophenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 75397395
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
(2R)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 124845559
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 97055340
(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide
CID 110007910
1-[(2-ethylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64695971
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide (CID 97306073) is (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide is CSCc1cc(F)ccc1CNC(=O)N1CCC[C@@H]1C(C)(C)O.
What is the InChIKey of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is FRJNITYPVVNSGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-17(2,22)15-5-4-8-20(15)16(21)19-10-12-6-7-14(18)9-13(12)11-23-3/h6-7,9,15,22H,4-5,8,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1.
What are the key properties of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide?
(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 340.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97306073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).