2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid

C17H24N2O4 — CID 167867842

IUPAC2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid
SMILESCC1(C)CCCN1C(=O)NCC(Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-17(2)7-4-8-19(17)16(23)18-11-13(15(21)22)9-12-5-3-6-14(20)10-12/h3,5-6,10,13,20H,4,7-9,11H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyPVFOUFPDKFQLFU-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.22
Rot. Bonds5

About 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid

2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 167867842) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid
PubChem CID167867842
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid
SMILESCC1(C)CCCN1C(=O)NCC(Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-17(2)7-4-8-19(17)16(23)18-11-13(15(21)22)9-12-5-3-6-14(20)10-12/h3,5-6,10,13,20H,4,7-9,11H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyPVFOUFPDKFQLFU-UHFFFAOYSA-N
XLogP2.22
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242901
3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219117
(2S)-4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107839891
2-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107474342
2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
CID 11065160
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 63219023
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833695
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 63217774
2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 119243008
N-[(3-hydroxyphenyl)methyl]-1-methylcyclopentane-1-carboxamide
CID 78962026
(2S)-3-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)propanoic acid
CID 138550489

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid (CID 167867842) is 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid is CC1(C)CCCN1C(=O)NCC(Cc1cccc(O)c1)C(=O)O.
What is the InChIKey of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is PVFOUFPDKFQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2)7-4-8-19(17)16(23)18-11-13(15(21)22)9-12-5-3-6-14(20)10-12/h3,5-6,10,13,20H,4,7-9,11H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid?
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 167867842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).