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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Related Compounds

tert-butyl 2-[[1-[[(2R)-2-methylcyclopropyl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 163599246
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate
CID 142105885
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
3-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]cyclopentanecarbonyl]amino]propanoic acid
CID 163518316
tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 142105874
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
CID 54011296
tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate
CID 118877890
1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one
CID 116600634
ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate
CID 54021779
tert-butyl 2-(1-bicyclo[4.1.0]heptanyl)hexanoate
CID 101408439

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).