(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate

C17H25NO2 — CID 114341404

IUPAC(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
SMILESCC1(C)CCC(OC(=O)C(N)Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-17(2)10-8-14(9-11-17)20-16(19)15(18)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12,18H2,1-2H3
InChIKeyBOVITXYBHMNNJX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.07
Rot. Bonds4

About (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate

(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate (PubChem CID 114341404) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
PubChem CID114341404
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
SMILESCC1(C)CCC(OC(=O)C(N)Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-17(2)10-8-14(9-11-17)20-16(19)15(18)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12,18H2,1-2H3
InChIKeyBOVITXYBHMNNJX-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate (CID 114341404) is (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate is CC1(C)CCC(OC(=O)C(N)Cc2ccccc2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate?
The InChIKey is BOVITXYBHMNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2)10-8-14(9-11-17)20-16(19)15(18)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12,18H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate?
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate is sourced from PubChem (CID 114341404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).