(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C19H28N2O2S — CID 97122756

IUPAC(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(Cc1ccc(SC)cc1)C(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C19H28N2O2S/c1-6-20(12-14-7-9-16(24-5)10-8-14)18(23)15-11-17(22)21(13-15)19(2,3)4/h7-10,15H,6,11-13H2,1-5H3/t15-/m1/s1
InChIKeyMQEABKPEKGSDSN-OAHLLOKOSA-N
MW348.51 g/mol
LogP3.40
Rot. Bonds5

About (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97122756) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97122756
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(Cc1ccc(SC)cc1)C(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C19H28N2O2S/c1-6-20(12-14-7-9-16(24-5)10-8-14)18(23)15-11-17(22)21(13-15)19(2,3)4/h7-10,15H,6,11-13H2,1-5H3/t15-/m1/s1
InChIKeyMQEABKPEKGSDSN-OAHLLOKOSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 131949171
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271
N-[(4-methylsulfanylphenyl)methyl]-5-oxo-1-propan-2-yl-N-propylpyrrolidine-3-carboxamide
CID 70709021
1-tert-butyl-N-ethyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17081121
(3S)-N-benzyl-1-tert-butyl-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 9352300
1-tert-butyl-N-ethyl-5-oxo-N-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 70767990
(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide
CID 9352289
N-benzyl-N-ethyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185676
N-(2-aminoethyl)-1-tert-butyl-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120885635
N-benzyl-N-ethyl-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183425
(3R)-N-benzyl-N-ethyl-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364935
N-benzyl-1-(3-chloro-2-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113187488

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 97122756) is (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CCN(Cc1ccc(SC)cc1)C(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MQEABKPEKGSDSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-6-20(12-14-7-9-16(24-5)10-8-14)18(23)15-11-17(22)21(13-15)19(2,3)4/h7-10,15H,6,11-13H2,1-5H3/t15-/m1/s1.
What are the key properties of (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 348.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97122756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).