2-[methyl(oxepan-4-yl)amino]butanoic acid

C11H21NO3 — CID 65080725

IUPAC2-[methyl(oxepan-4-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCCOCC1
InChIInChI=1S/C11H21NO3/c1-3-10(11(13)14)12(2)9-5-4-7-15-8-6-9/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeySXFPAWXIFOCMME-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.35
Rot. Bonds4

About 2-[methyl(oxepan-4-yl)amino]butanoic acid

2-[methyl(oxepan-4-yl)amino]butanoic acid (PubChem CID 65080725) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-[methyl(oxepan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(oxepan-4-yl)amino]butanoic acid
PubChem CID65080725
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-[methyl(oxepan-4-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCCOCC1
InChIInChI=1S/C11H21NO3/c1-3-10(11(13)14)12(2)9-5-4-7-15-8-6-9/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeySXFPAWXIFOCMME-UHFFFAOYSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[methyl(oxan-4-yl)amino]propanoic acid
CID 103224554
2-[methyl(6-oxaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893899
2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid
CID 65080780
2-[(4-tert-butylcyclohexyl)-methylamino]butanoic acid
CID 65067690
2-[methyl-(2-propyloxan-4-yl)amino]butanoic acid
CID 65068044
3-amino-2-[methyl(oxolan-3-yl)amino]propanoic acid
CID 82734246
2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893827
4-methyl-2-[methyl(oxolan-3-yl)amino]pentanoic acid
CID 110838535
2-[methyl(oxan-4-yl)amino]pentan-3-one
CID 64868191
2-[cyclohexyl(methyl)amino]-3-methoxypropanoic acid
CID 103224494
(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid
CID 121482131
2-[methyl-[2-(oxolan-2-yl)acetyl]amino]butanoic acid
CID 65156846

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxepan-4-yl)amino]butanoic acid?
The IUPAC name of 2-[methyl(oxepan-4-yl)amino]butanoic acid (CID 65080725) is 2-[methyl(oxepan-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(oxepan-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(oxepan-4-yl)amino]butanoic acid is CCC(C(=O)O)N(C)C1CCCOCC1.
What is the InChIKey of 2-[methyl(oxepan-4-yl)amino]butanoic acid?
The InChIKey is SXFPAWXIFOCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-10(11(13)14)12(2)9-5-4-7-15-8-6-9/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[methyl(oxepan-4-yl)amino]butanoic acid?
2-[methyl(oxepan-4-yl)amino]butanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxepan-4-yl)amino]butanoic acid is sourced from PubChem (CID 65080725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).