2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid

C17H21NO4 — CID 10927887

IUPAC2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid
SMILESCOC(=O)C1=CCC(N(CC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO4/c1-22-17(21)14-7-9-15(10-8-14)18(12-16(19)20)11-13-5-3-2-4-6-13/h2-7,15H,8-12H2,1H3,(H,19,20)
InChIKeyRHDOSKVZIIDMHM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.23
Rot. Bonds6

About 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid

2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid (PubChem CID 10927887) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid
PubChem CID10927887
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid
SMILESCOC(=O)C1=CCC(N(CC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO4/c1-22-17(21)14-7-9-15(10-8-14)18(12-16(19)20)11-13-5-3-2-4-6-13/h2-7,15H,8-12H2,1H3,(H,19,20)
InChIKeyRHDOSKVZIIDMHM-UHFFFAOYSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid (CID 10927887) is 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid is COC(=O)C1=CCC(N(CC(=O)O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid?
The InChIKey is RHDOSKVZIIDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-17(21)14-7-9-15(10-8-14)18(12-16(19)20)11-13-5-3-2-4-6-13/h2-7,15H,8-12H2,1H3,(H,19,20).
What are the key properties of 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid?
2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxycarbonylcyclohex-3-en-1-yl)amino]acetic acid is sourced from PubChem (CID 10927887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).