cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate

C22H41NO5 — CID 22592430

IUPACcyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate
SMILESCOCCC(CC1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[NH3+]C1CCCCC1
InChIInChI=1S/C16H28O5.C6H13N/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16;7-6-4-2-1-3-5-6/h12H,5-11H2,1-4H3,(H,18,19);6H,1-5,7H2
InChIKeyAIMXVWRQBKXABG-UHFFFAOYSA-N
MW399.57 g/mol
LogP2.24
Rot. Bonds7

About cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate

cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate (PubChem CID 22592430) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate
PubChem CID22592430
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Namecyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate
SMILESCOCCC(CC1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[NH3+]C1CCCCC1
InChIInChI=1S/C16H28O5.C6H13N/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16;7-6-4-2-1-3-5-6/h12H,5-11H2,1-4H3,(H,18,19);6H,1-5,7H2
InChIKeyAIMXVWRQBKXABG-UHFFFAOYSA-N
XLogP2.24
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate?
The IUPAC name of cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate (CID 22592430) is cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate?
The canonical SMILES for cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate is COCCC(CC1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate?
The InChIKey is AIMXVWRQBKXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5.C6H13N/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16;7-6-4-2-1-3-5-6/h12H,5-11H2,1-4H3,(H,18,19);6H,1-5,7H2.
What are the key properties of cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate?
cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate has a molecular weight of 399.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 22592430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).