3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid

C15H27NO4 — CID 22567910

IUPAC3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCC(CCC(=O)O)CC1
InChIInChI=1S/C15H27NO4/c1-15(2,3)20-14(19)16(4)12-8-5-11(6-9-12)7-10-13(17)18/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyAIQRIKMCBFXUTG-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.28
Rot. Bonds4

About 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid

3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid (PubChem CID 22567910) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
PubChem CID22567910
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCC(CCC(=O)O)CC1
InChIInChI=1S/C15H27NO4/c1-15(2,3)20-14(19)16(4)12-8-5-11(6-9-12)7-10-13(17)18/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyAIQRIKMCBFXUTG-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
tert-butyl N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]-N-methylcarbamate
CID 107255751
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
tert-butyl N-methyl-N-[4-(2-methylpropylamino)cyclohexyl]carbamate
CID 107255742
tert-butyl N-methyl-N-[4-[(3-methylcyclobutyl)amino]cyclohexyl]carbamate
CID 107255790
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
CID 69199156
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate
CID 174453393

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid (CID 22567910) is 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid is CN(C(=O)OC(C)(C)C)C1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid?
The InChIKey is AIQRIKMCBFXUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-15(2,3)20-14(19)16(4)12-8-5-11(6-9-12)7-10-13(17)18/h11-12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid?
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid has a molecular weight of 285.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 22567910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).