2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid

C18H33NO4 — CID 103777957

IUPAC2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
SMILESCCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC(C)(C)CC1C
InChIInChI=1S/C18H33NO4/c1-8-11-19(15(22)23-16(3,4)5)18(14(20)21)10-9-17(6,7)12-13(18)2/h13H,8-12H2,1-7H3,(H,20,21)
InChIKeyBXHCICSKCWZPRR-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.30
Rot. Bonds4

About 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid

2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid (PubChem CID 103777957) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
PubChem CID103777957
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
SMILESCCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC(C)(C)CC1C
InChIInChI=1S/C18H33NO4/c1-8-11-19(15(22)23-16(3,4)5)18(14(20)21)10-9-17(6,7)12-13(18)2/h13H,8-12H2,1-7H3,(H,20,21)
InChIKeyBXHCICSKCWZPRR-UHFFFAOYSA-N
XLogP4.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid (CID 103777957) is 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid is CCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC(C)(C)CC1C.
What is the InChIKey of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BXHCICSKCWZPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-8-11-19(15(22)23-16(3,4)5)18(14(20)21)10-9-17(6,7)12-13(18)2/h13H,8-12H2,1-7H3,(H,20,21).
What are the key properties of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid?
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid has a molecular weight of 327.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103777957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).