2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid

C13H17NO4 — CID 54894829

IUPAC2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NCC2CC2)C(=O)O)cc1O
InChIInChI=1S/C13H17NO4/c1-18-11-5-4-9(6-10(11)15)12(13(16)17)14-7-8-2-3-8/h4-6,8,12,14-15H,2-3,7H2,1H3,(H,16,17)
InChIKeyGATXRNLVZOBHGK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.53
Rot. Bonds6

About 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid

2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid (PubChem CID 54894829) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
PubChem CID54894829
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NCC2CC2)C(=O)O)cc1O
InChIInChI=1S/C13H17NO4/c1-18-11-5-4-9(6-10(11)15)12(13(16)17)14-7-8-2-3-8/h4-6,8,12,14-15H,2-3,7H2,1H3,(H,16,17)
InChIKeyGATXRNLVZOBHGK-UHFFFAOYSA-N
XLogP1.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 61001340
2-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 112515035
2-(cyclopropylmethylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 61002329
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)acetic acid
CID 54894927
2-(3-bromo-4-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 54916019
2-cyclopropyl-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 83838639
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 54894831
2-(cyclopropylmethylamino)-2-(4-fluorophenyl)acetic acid
CID 61002227
methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
CID 107690278
2-(4-fluoroanilino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 60992204
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methylanilino)acetic acid
CID 60990827
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid?
The IUPAC name of 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid (CID 54894829) is 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid is COc1ccc(C(NCC2CC2)C(=O)O)cc1O.
What is the InChIKey of 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid?
The InChIKey is GATXRNLVZOBHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-11-5-4-9(6-10(11)15)12(13(16)17)14-7-8-2-3-8/h4-6,8,12,14-15H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid?
2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid is sourced from PubChem (CID 54894829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).