methyl 4-amino-3-cyclooctyl-4-methylpentanoate

C15H29NO2 — CID 114207967

IUPACmethyl 4-amino-3-cyclooctyl-4-methylpentanoate
SMILESCOC(=O)CC(C1CCCCCCC1)C(C)(C)N
InChIInChI=1S/C15H29NO2/c1-15(2,16)13(11-14(17)18-3)12-9-7-5-4-6-8-10-12/h12-13H,4-11,16H2,1-3H3
InChIKeySBDNWYWHMYEKNJ-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.26
Rot. Bonds4

About methyl 4-amino-3-cyclooctyl-4-methylpentanoate

methyl 4-amino-3-cyclooctyl-4-methylpentanoate (PubChem CID 114207967) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is methyl 4-amino-3-cyclooctyl-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyclooctyl-4-methylpentanoate
PubChem CID114207967
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namemethyl 4-amino-3-cyclooctyl-4-methylpentanoate
SMILESCOC(=O)CC(C1CCCCCCC1)C(C)(C)N
InChIInChI=1S/C15H29NO2/c1-15(2,16)13(11-14(17)18-3)12-9-7-5-4-6-8-10-12/h12-13H,4-11,16H2,1-3H3
InChIKeySBDNWYWHMYEKNJ-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyclooctyl-4-methylpentanoate?
The IUPAC name of methyl 4-amino-3-cyclooctyl-4-methylpentanoate (CID 114207967) is methyl 4-amino-3-cyclooctyl-4-methylpentanoate.
What is the SMILES notation for methyl 4-amino-3-cyclooctyl-4-methylpentanoate?
The canonical SMILES for methyl 4-amino-3-cyclooctyl-4-methylpentanoate is COC(=O)CC(C1CCCCCCC1)C(C)(C)N.
What is the InChIKey of methyl 4-amino-3-cyclooctyl-4-methylpentanoate?
The InChIKey is SBDNWYWHMYEKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-15(2,16)13(11-14(17)18-3)12-9-7-5-4-6-8-10-12/h12-13H,4-11,16H2,1-3H3.
What are the key properties of methyl 4-amino-3-cyclooctyl-4-methylpentanoate?
methyl 4-amino-3-cyclooctyl-4-methylpentanoate has a molecular weight of 255.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyclooctyl-4-methylpentanoate is sourced from PubChem (CID 114207967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).