methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate

C13H26N2O2 — CID 65075062

IUPACmethyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate
SMILESCOC(=O)C1(NCC(C)C)CCCN(C)CC1
InChIInChI=1S/C13H26N2O2/c1-11(2)10-14-13(12(16)17-4)6-5-8-15(3)9-7-13/h11,14H,5-10H2,1-4H3
InChIKeyKPCXJKUHACFQPI-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.26
Rot. Bonds4

About methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate

methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate (PubChem CID 65075062) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate
PubChem CID65075062
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate
SMILESCOC(=O)C1(NCC(C)C)CCCN(C)CC1
InChIInChI=1S/C13H26N2O2/c1-11(2)10-14-13(12(16)17-4)6-5-8-15(3)9-7-13/h11,14H,5-10H2,1-4H3
InChIKeyKPCXJKUHACFQPI-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate?
The IUPAC name of methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate (CID 65075062) is methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate?
The canonical SMILES for methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate is COC(=O)C1(NCC(C)C)CCCN(C)CC1.
What is the InChIKey of methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate?
The InChIKey is KPCXJKUHACFQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(2)10-14-13(12(16)17-4)6-5-8-15(3)9-7-13/h11,14H,5-10H2,1-4H3.
What are the key properties of methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate?
methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(2-methylpropylamino)azepane-4-carboxylate is sourced from PubChem (CID 65075062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).