2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid

C16H21NO4 — CID 63921694

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid
SMILESO=C(O)C(COc1ccc(CO)cc1)(NC1CC1)C1CC1
InChIInChI=1S/C16H21NO4/c18-9-11-1-7-14(8-2-11)21-10-16(15(19)20,12-3-4-12)17-13-5-6-13/h1-2,7-8,12-13,17-18H,3-6,9-10H2,(H,19,20)
InChIKeyNIGSVHJZPIUOGZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.54
Rot. Bonds8

About 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid

2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid (PubChem CID 63921694) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid
PubChem CID63921694
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid
SMILESO=C(O)C(COc1ccc(CO)cc1)(NC1CC1)C1CC1
InChIInChI=1S/C16H21NO4/c18-9-11-1-7-14(8-2-11)21-10-16(15(19)20,12-3-4-12)17-13-5-6-13/h1-2,7-8,12-13,17-18H,3-6,9-10H2,(H,19,20)
InChIKeyNIGSVHJZPIUOGZ-UHFFFAOYSA-N
XLogP1.54
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(cyclopropylamino)-3-phenoxypropanoic acid
CID 63919605
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methylphenoxy)propanoic acid
CID 63919213
2-cyclopropyl-2-(cyclopropylamino)-3-(2-ethylphenoxy)propanoic acid
CID 63918658
2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-dimethylphenoxy)propanamide
CID 63920781
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(2-methoxyethoxy)propoxy]propanoic acid
CID 103404934
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenoxy)propanoate
CID 63919019
3-(4-butylphenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 115493172
3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 107667914
N-cyclopentyl-2-[4-(hydroxymethyl)phenoxy]acetamide
CID 28561633
methyl 2-cyclopropyl-2-(methylamino)-3-phenoxypropanoate
CID 63919798
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(hydroxymethyl)phenoxy]propan-1-ol
CID 64810413
1-cyclopentyl-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 104751881

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid (CID 63921694) is 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid is O=C(O)C(COc1ccc(CO)cc1)(NC1CC1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid?
The InChIKey is NIGSVHJZPIUOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-9-11-1-7-14(8-2-11)21-10-16(15(19)20,12-3-4-12)17-13-5-6-13/h1-2,7-8,12-13,17-18H,3-6,9-10H2,(H,19,20).
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid?
2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid is sourced from PubChem (CID 63921694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).