(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide

C19H28N2O3 — CID 100650072

IUPAC(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(C)CCN(C(=O)COc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H28N2O3/c1-18(2,3)14-6-8-15(9-7-14)24-12-16(22)21-11-10-19(4,13-21)17(23)20-5/h6-9H,10-13H2,1-5H3,(H,20,23)/t19-/m0/s1
InChIKeyDNIKCVVOFBZSAT-IBGZPJMESA-N
MW332.44 g/mol
LogP2.35
Rot. Bonds4

About (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide

(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 100650072) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID100650072
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(C)CCN(C(=O)COc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H28N2O3/c1-18(2,3)14-6-8-15(9-7-14)24-12-16(22)21-11-10-19(4,13-21)17(23)20-5/h6-9H,10-13H2,1-5H3,(H,20,23)/t19-/m0/s1
InChIKeyDNIKCVVOFBZSAT-IBGZPJMESA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxamide
CID 106151836
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
2,2-dimethyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 106317949
1-[2-(4-cyanophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151787
3,3-dimethyl-5-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 106317948
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
1-[2-(2-aminophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317438
1-(2-hydroxy-2-methylpropanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318601
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 100650072) is (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)[C@@]1(C)CCN(C(=O)COc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is DNIKCVVOFBZSAT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N2O3/c1-18(2,3)14-6-8-15(9-7-14)24-12-16(22)21-11-10-19(4,13-21)17(23)20-5/h6-9H,10-13H2,1-5H3,(H,20,23)/t19-/m0/s1.
What are the key properties of (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide?
(3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-tert-butylphenoxy)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 100650072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).