2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid

C12H23N3O4 — CID 20642575

IUPAC2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid
SMILESCN(CCOC(=O)N(C)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-14(11(16)17)7-8-19-12(18)15(2)10-5-3-9(13)4-6-10/h9-10H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyQUJOTSWITNCMJD-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.93
Rot. Bonds4

About 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid

2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid (PubChem CID 20642575) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid
PubChem CID20642575
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid
SMILESCN(CCOC(=O)N(C)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-14(11(16)17)7-8-19-12(18)15(2)10-5-3-9(13)4-6-10/h9-10H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyQUJOTSWITNCMJD-UHFFFAOYSA-N
XLogP0.93
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid?
The IUPAC name of 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid (CID 20642575) is 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid.
What is the SMILES notation for 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid?
The canonical SMILES for 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid is CN(CCOC(=O)N(C)C1CCC(N)CC1)C(=O)O.
What is the InChIKey of 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid?
The InChIKey is QUJOTSWITNCMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-14(11(16)17)7-8-19-12(18)15(2)10-5-3-9(13)4-6-10/h9-10H,3-8,13H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid?
2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid has a molecular weight of 273.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)-methylcarbamoyl]oxyethyl-methylcarbamic acid is sourced from PubChem (CID 20642575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).