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

C18H26N2O3 — CID 128984117

IUPAC(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)COc2ccccc2C(C)(C)C)C[C@H]1C(N)=O
InChIInChI=1S/C18H26N2O3/c1-12-9-20(10-13(12)17(19)22)16(21)11-23-15-8-6-5-7-14(15)18(2,3)4/h5-8,12-13H,9-11H2,1-4H3,(H2,19,22)/t12-,13-/m1/s1
InChIKeyGSQROBOHQVQWRF-CHWSQXEVSA-N
MW318.42 g/mol
LogP1.94
Rot. Bonds4

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

(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128984117) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128984117
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)COc2ccccc2C(C)(C)C)C[C@H]1C(N)=O
InChIInChI=1S/C18H26N2O3/c1-12-9-20(10-13(12)17(19)22)16(21)11-23-15-8-6-5-7-14(15)18(2,3)4/h5-8,12-13H,9-11H2,1-4H3,(H2,19,22)/t12-,13-/m1/s1
InChIKeyGSQROBOHQVQWRF-CHWSQXEVSA-N
XLogP1.94
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
2-(2-tert-butylphenoxy)acetamide
CID 17051379
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 54852543
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide
CID 128984027
2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]benzamide
CID 7283920
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide (CID 128984117) is (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)COc2ccccc2C(C)(C)C)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is GSQROBOHQVQWRF-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-9-20(10-13(12)17(19)22)16(21)11-23-15-8-6-5-7-14(15)18(2,3)4/h5-8,12-13H,9-11H2,1-4H3,(H2,19,22)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).