2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid

C14H19NO4 — CID 136558066

IUPAC2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)C(C(=O)O)C2CC2)ccc1O
InChIInChI=1S/C14H19NO4/c1-15(13(14(17)18)10-4-5-10)8-9-3-6-11(16)12(7-9)19-2/h3,6-7,10,13,16H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyTWPYZUFATMUERQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds6

About 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid

2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid (PubChem CID 136558066) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
PubChem CID136558066
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)C(C(=O)O)C2CC2)ccc1O
InChIInChI=1S/C14H19NO4/c1-15(13(14(17)18)10-4-5-10)8-9-3-6-11(16)12(7-9)19-2/h3,6-7,10,13,16H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyTWPYZUFATMUERQ-UHFFFAOYSA-N
XLogP1.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 64592034
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 60962823
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992880
3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 122033092
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024662
2-methoxy-4-[[methyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63297913
N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4,5-dimethylfuran-2-carboxamide
CID 75435107
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60962824
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid (CID 136558066) is 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid is COc1cc(CN(C)C(C(=O)O)C2CC2)ccc1O.
What is the InChIKey of 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid?
The InChIKey is TWPYZUFATMUERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(13(14(17)18)10-4-5-10)8-9-3-6-11(16)12(7-9)19-2/h3,6-7,10,13,16H,4-5,8H2,1-2H3,(H,17,18).
What are the key properties of 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid?
2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 136558066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).