cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene

C29H45NO5S — CID 157133460

IUPACcyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene
SMILESCC(C)C(=O)OC1CCCC1.CC(C)NS(=O)(=O)C1CC1.CC(C)OCc1ccc2ccccc2c1
InChIInChI=1S/C14H16O.C9H16O2.C6H13NO2S/c1-11(2)15-10-12-7-8-13-5-3-4-6-14(13)9-12;1-7(2)9(10)11-8-5-3-4-6-8;1-5(2)7-10(8,9)6-3-4-6/h3-9,11H,10H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3
InChIKeyAJINGGHWEZWWSA-UHFFFAOYSA-N
MW519.75 g/mol
LogP6.37
Rot. Bonds8

About cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene

cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene (PubChem CID 157133460) has the molecular formula C29H45NO5S and a molecular weight of 519.75 g/mol. Its IUPAC name is cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene.

Molecular Properties

Compound Namecyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene
PubChem CID157133460
Molecular FormulaC29H45NO5S
Molecular Weight519.75 g/mol
Exact Mass519.30
IUPAC Namecyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene
SMILESCC(C)C(=O)OC1CCCC1.CC(C)NS(=O)(=O)C1CC1.CC(C)OCc1ccc2ccccc2c1
InChIInChI=1S/C14H16O.C9H16O2.C6H13NO2S/c1-11(2)15-10-12-7-8-13-5-3-4-6-14(13)9-12;1-7(2)9(10)11-8-5-3-4-6-8;1-5(2)7-10(8,9)6-3-4-6/h3-9,11H,10H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3
InChIKeyAJINGGHWEZWWSA-UHFFFAOYSA-N
XLogP6.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene?
The IUPAC name of cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene (CID 157133460) is cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene.
What is the SMILES notation for cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene?
The canonical SMILES for cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene is CC(C)C(=O)OC1CCCC1.CC(C)NS(=O)(=O)C1CC1.CC(C)OCc1ccc2ccccc2c1.
What is the InChIKey of cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene?
The InChIKey is AJINGGHWEZWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C9H16O2.C6H13NO2S/c1-11(2)15-10-12-7-8-13-5-3-4-6-14(13)9-12;1-7(2)9(10)11-8-5-3-4-6-8;1-5(2)7-10(8,9)6-3-4-6/h3-9,11H,10H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3.
What are the key properties of cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene?
cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene has a molecular weight of 519.75 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene is sourced from PubChem (CID 157133460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).