[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate

C21H33NO3 — CID 69422151

IUPAC[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCN(C)C[C@H](c1ccc(OC(=O)C(C)(C)C)cc1)C1(O)CCCCC1
InChIInChI=1S/C21H33NO3/c1-20(2,3)19(23)25-17-11-9-16(10-12-17)18(15-22(4)5)21(24)13-7-6-8-14-21/h9-12,18,24H,6-8,13-15H2,1-5H3/t18-/m1/s1
InChIKeyFUXATIPTCIXOBF-GOSISDBHSA-N
MW347.50 g/mol
LogP3.98
Rot. Bonds5

About [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate

[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 69422151) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID69422151
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCN(C)C[C@H](c1ccc(OC(=O)C(C)(C)C)cc1)C1(O)CCCCC1
InChIInChI=1S/C21H33NO3/c1-20(2,3)19(23)25-17-11-9-16(10-12-17)18(15-22(4)5)21(24)13-7-6-8-14-21/h9-12,18,24H,6-8,13-15H2,1-5H3/t18-/m1/s1
InChIKeyFUXATIPTCIXOBF-GOSISDBHSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate (CID 69422151) is [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate is CN(C)C[C@H](c1ccc(OC(=O)C(C)(C)C)cc1)C1(O)CCCCC1.
What is the InChIKey of [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is FUXATIPTCIXOBF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33NO3/c1-20(2,3)19(23)25-17-11-9-16(10-12-17)18(15-22(4)5)21(24)13-7-6-8-14-21/h9-12,18,24H,6-8,13-15H2,1-5H3/t18-/m1/s1.
What are the key properties of [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate?
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 347.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69422151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).