methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate

C16H30N2O3 — CID 62973331

IUPACmethyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
SMILESCOC(=O)C(C)(CCCCN1CCCOCC1)NC1CC1
InChIInChI=1S/C16H30N2O3/c1-16(15(19)20-2,17-14-6-7-14)8-3-4-9-18-10-5-12-21-13-11-18/h14,17H,3-13H2,1-2H3
InChIKeyKDXGAUHGPPVRAD-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.56
Rot. Bonds8

About methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate

methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate (PubChem CID 62973331) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
PubChem CID62973331
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
SMILESCOC(=O)C(C)(CCCCN1CCCOCC1)NC1CC1
InChIInChI=1S/C16H30N2O3/c1-16(15(19)20-2,17-14-6-7-14)8-3-4-9-18-10-5-12-21-13-11-18/h14,17H,3-13H2,1-2H3
InChIKeyKDXGAUHGPPVRAD-UHFFFAOYSA-N
XLogP1.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
CID 62972427
methyl 2-(cyclopropylamino)-2-methyl-5-(oxan-4-ylmethoxy)pentanoate
CID 62385441
2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
CID 62973505
methyl 2-(cyclopropylamino)-2-methyl-6-(oxolan-3-yloxy)hexanoate
CID 63557500
methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
CID 79620916
methyl 2-(cyclopropylamino)-4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbutanoate
CID 79184202
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
methyl 2-(cyclopropylamino)-5-(2,4-dimethylpiperidin-1-yl)-2-methylpentanoate
CID 62330730
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
2-(cyclopropylamino)-2-methyl-5-(4-methylazepan-1-yl)pentanoic acid
CID 63623601
N-[5-(1,4-oxazepan-4-yl)pentyl]cyclopropanamine
CID 62972668
methyl 6-[cyclobutylmethyl(methyl)amino]-2-(cyclopropylamino)-2-methylhexanoate
CID 62861406

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate (CID 62973331) is methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate is COC(=O)C(C)(CCCCN1CCCOCC1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate?
The InChIKey is KDXGAUHGPPVRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(15(19)20-2,17-14-6-7-14)8-3-4-9-18-10-5-12-21-13-11-18/h14,17H,3-13H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate?
methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate has a molecular weight of 298.43 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate is sourced from PubChem (CID 62973331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).