2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid

C15H28N2O3 — CID 103537944

IUPAC2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid
SMILESCOC1CCN(CCCCC(C)(NC2CC2)C(=O)O)C1
InChIInChI=1S/C15H28N2O3/c1-15(14(18)19,16-12-5-6-12)8-3-4-9-17-10-7-13(11-17)20-2/h12-13,16H,3-11H2,1-2H3,(H,18,19)
InChIKeyKXCRYXAGJWSTLQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.47
Rot. Bonds9

About 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid

2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid (PubChem CID 103537944) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid
PubChem CID103537944
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid
SMILESCOC1CCN(CCCCC(C)(NC2CC2)C(=O)O)C1
InChIInChI=1S/C15H28N2O3/c1-15(14(18)19,16-12-5-6-12)8-3-4-9-17-10-7-13(11-17)20-2/h12-13,16H,3-11H2,1-2H3,(H,18,19)
InChIKeyKXCRYXAGJWSTLQ-UHFFFAOYSA-N
XLogP1.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-5-(3-methoxypiperidin-1-yl)-2-methylpentanamide
CID 102966587
2-(cyclopropylamino)-4-(3-methoxy-4-methylpiperidin-1-yl)-2-methylbutanoic acid
CID 102966377
2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanenitrile
CID 103537820
5-(3-methoxypiperidin-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 102966510
methyl 2-(cyclopropylamino)-3-(3-methoxypyrrolidin-1-yl)-2-methylpropanoate
CID 103537978
2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid
CID 104960225
ethyl 2-(ethylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoate
CID 103538059
2-(cyclopropylamino)-2-methyl-5-(4-methylazepan-1-yl)pentanoic acid
CID 63623601
4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103535134
2-ethyl-2-(ethylamino)-5-(3-methoxypyrrolidin-1-yl)pentanoic acid
CID 106806557
N-[6-(3-methoxypyrrolidin-1-yl)hexyl]cyclopropanamine
CID 103539769
methyl 4-(3-methoxypyrrolidin-1-yl)butanoate
CID 103535204

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid?
The IUPAC name of 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid (CID 103537944) is 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid is COC1CCN(CCCCC(C)(NC2CC2)C(=O)O)C1.
What is the InChIKey of 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid?
The InChIKey is KXCRYXAGJWSTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(14(18)19,16-12-5-6-12)8-3-4-9-17-10-7-13(11-17)20-2/h12-13,16H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid?
2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid is sourced from PubChem (CID 103537944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).