4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 736918

IUPAC4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyAZEKNJGFCSHZID-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.40
Rot. Bonds3

About 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 736918) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID736918
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyAZEKNJGFCSHZID-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 4420316
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 10588189
7-(((Tert-butoxy)carbonyl)amino)heptanoic acid
CID 546122
8-(((Tert-butoxy)carbonyl)amino)octanoic acid
CID 546215
2-(1-((((Tert-butoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid
CID 2755941
11-((tert-Butoxycarbonyl)amino)undecanoic acid
CID 4229290
4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
(1S,2R)-2-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 1512489
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
CID 2755995
Boc-DL-Cha-OH
CID 2817530
2-(((Tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 3559319
9-{[(Tert-butoxy)carbonyl]amino}nonanoic acid
CID 4170356

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 736918) is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AZEKNJGFCSHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 736918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).