1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid

C14H25NO4 — CID 120530092

IUPAC1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCC(C)OCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H25NO4/c1-4-11(3)19-9-12(16)15-14(13(17)18)7-5-10(2)6-8-14/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPMFHWNXPEPOSJM-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.95
Rot. Bonds6

About 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 120530092) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID120530092
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCC(C)OCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H25NO4/c1-4-11(3)19-9-12(16)15-14(13(17)18)7-5-10(2)6-8-14/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPMFHWNXPEPOSJM-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 120530092) is 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid is CCC(C)OCC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is PMFHWNXPEPOSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-11(3)19-9-12(16)15-14(13(17)18)7-5-10(2)6-8-14/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).