2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

C20H32N2O2 — CID 167871164

IUPAC2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CN1CCC(C)(NCC(=O)O)C1
InChIInChI=1S/C20H32N2O2/c1-14-9-16(19(3,4)5)10-15(2)17(14)12-22-8-7-20(6,13-22)21-11-18(23)24/h9-10,21H,7-8,11-13H2,1-6H3,(H,23,24)
InChIKeyLWLFIUBBJWVWFE-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.24
Rot. Bonds5

About 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (PubChem CID 167871164) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
PubChem CID167871164
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CN1CCC(C)(NCC(=O)O)C1
InChIInChI=1S/C20H32N2O2/c1-14-9-16(19(3,4)5)10-15(2)17(14)12-22-8-7-20(6,13-22)21-11-18(23)24/h9-10,21H,7-8,11-13H2,1-6H3,(H,23,24)
InChIKeyLWLFIUBBJWVWFE-UHFFFAOYSA-N
XLogP3.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R)-1-butyl-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129322928
2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129323526
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
CID 129325168
2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324019
2-[[(3S)-3-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324249
2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid
CID 129324215
2-[[(3S)-1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129325354
2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 128970407
2-[[(3R)-3-methyl-1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
CID 129323811
2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid
CID 70910321
2-[[3-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
CID 128974987

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (CID 167871164) is 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is Cc1cc(C(C)(C)C)cc(C)c1CN1CCC(C)(NCC(=O)O)C1.
What is the InChIKey of 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The InChIKey is LWLFIUBBJWVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14-9-16(19(3,4)5)10-15(2)17(14)12-22-8-7-20(6,13-22)21-11-18(23)24/h9-10,21H,7-8,11-13H2,1-6H3,(H,23,24).
What are the key properties of 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid has a molecular weight of 332.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 167871164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).