(cyclohexylamino) 2,2-dimethylpropanoate;hydrate

C11H23NO3 — CID 174795169

IUPAC(cyclohexylamino) 2,2-dimethylpropanoate;hydrate
SMILESCC(C)(C)C(=O)ONC1CCCCC1.O
InChIInChI=1S/C11H21NO2.H2O/c1-11(2,3)10(13)14-12-9-7-5-4-6-8-9;/h9,12H,4-8H2,1-3H3;1H2
InChIKeyRLEBKKNBURVYKX-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.59
Rot. Bonds2

About (cyclohexylamino) 2,2-dimethylpropanoate;hydrate

(cyclohexylamino) 2,2-dimethylpropanoate;hydrate (PubChem CID 174795169) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is (cyclohexylamino) 2,2-dimethylpropanoate;hydrate.

Molecular Properties

Compound Name(cyclohexylamino) 2,2-dimethylpropanoate;hydrate
PubChem CID174795169
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name(cyclohexylamino) 2,2-dimethylpropanoate;hydrate
SMILESCC(C)(C)C(=O)ONC1CCCCC1.O
InChIInChI=1S/C11H21NO2.H2O/c1-11(2,3)10(13)14-12-9-7-5-4-6-8-9;/h9,12H,4-8H2,1-3H3;1H2
InChIKeyRLEBKKNBURVYKX-UHFFFAOYSA-N
XLogP1.59
TPSA69.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate
CID 87830167
[(4-pyrrolidin-1-ylcyclohexyl)amino] 2,2-dimethylpropanoate
CID 174784577
sodium;(cyclohexylamino) acetate;hydride
CID 174740785
2-(cyclohexylamino)oxy-2-oxoacetic acid
CID 174869598
[[4-[bis(cyclopropylmethyl)amino]cyclohexyl]amino] 2,2-dimethylpropanoate
CID 175319977
(cyclopentylamino) hydrogen carbonate
CID 150964345
CID 122385782
CID 122385782
bis(cyclohexylamino) 3-methylidenepentanedioate
CID 154089481
methyl N-cyclohexadecylcarbamate
CID 131977131
tert-butyl N-(cyclododecylamino)carbamate
CID 107236860
bis(N-cyclohexyl-2,2-dimethylpropanamide);bis(propan-2-yl 2,2-dimethylpropanoate);2,2,4,4-tetramethylpentan-3-one
CID 161458089
(cyclohexylamino) 2-methylpent-2-enoate
CID 174632655

Frequently Asked Questions

What is the IUPAC name of (cyclohexylamino) 2,2-dimethylpropanoate;hydrate?
The IUPAC name of (cyclohexylamino) 2,2-dimethylpropanoate;hydrate (CID 174795169) is (cyclohexylamino) 2,2-dimethylpropanoate;hydrate.
What is the SMILES notation for (cyclohexylamino) 2,2-dimethylpropanoate;hydrate?
The canonical SMILES for (cyclohexylamino) 2,2-dimethylpropanoate;hydrate is CC(C)(C)C(=O)ONC1CCCCC1.O.
What is the InChIKey of (cyclohexylamino) 2,2-dimethylpropanoate;hydrate?
The InChIKey is RLEBKKNBURVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.H2O/c1-11(2,3)10(13)14-12-9-7-5-4-6-8-9;/h9,12H,4-8H2,1-3H3;1H2.
What are the key properties of (cyclohexylamino) 2,2-dimethylpropanoate;hydrate?
(cyclohexylamino) 2,2-dimethylpropanoate;hydrate has a molecular weight of 217.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) 2,2-dimethylpropanoate;hydrate is sourced from PubChem (CID 174795169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).