3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

C15H27NO4 — CID 165470377

IUPAC3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCCC(CNC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C15H27NO4/c1-5-11-7-6-8-15(9-11,12(17)18)10-16-13(19)20-14(2,3)4/h11H,5-10H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyWNMQTBKWDBGSCB-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.18
Rot. Bonds4

About 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 165470377) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID165470377
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCCC(CNC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C15H27NO4/c1-5-11-7-6-8-15(9-11,12(17)18)10-16-13(19)20-14(2,3)4/h11H,5-10H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyWNMQTBKWDBGSCB-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 165470600
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
1-(3-cyclopentyl-2-hydroxypropyl)-3-ethylcyclohexane-1-carboxylic acid
CID 103161258
methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 100953803

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 165470377) is 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is CCC1CCCC(CNC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WNMQTBKWDBGSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-11-7-6-8-15(9-11,12(17)18)10-16-13(19)20-14(2,3)4/h11H,5-10H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165470377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).