2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid

C15H27NO5 — CID 165457650

IUPAC2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid
SMILESCC1(C)CCCC(CC(=O)O)(ONC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO5/c1-13(2,3)20-12(19)16-21-15(9-11(17)18)8-6-7-14(4,5)10-15/h6-10H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyKOGJXFDBABHJCJ-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.26
Rot. Bonds4

About 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid

2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid (PubChem CID 165457650) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid
PubChem CID165457650
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid
SMILESCC1(C)CCCC(CC(=O)O)(ONC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO5/c1-13(2,3)20-12(19)16-21-15(9-11(17)18)8-6-7-14(4,5)10-15/h6-10H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyKOGJXFDBABHJCJ-UHFFFAOYSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyazetidin-3-yl]acetic acid
CID 165457653
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-2-yl]acetic acid
CID 175188581
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
CID 59780083
2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid
CID 165457232
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid (CID 165457650) is 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid is CC1(C)CCCC(CC(=O)O)(ONC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid?
The InChIKey is KOGJXFDBABHJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-13(2,3)20-12(19)16-21-15(9-11(17)18)8-6-7-14(4,5)10-15/h6-10H2,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid?
2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid has a molecular weight of 301.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxycyclohexyl]acetic acid is sourced from PubChem (CID 165457650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).