tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate

C19H25NO3 — CID 102106839

IUPACtert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate
SMILESCC(C)(C)OC(=O)C(C#N)(c1ccccc1)C1CCCC(O)C1
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(22)19(13-20,14-8-5-4-6-9-14)15-10-7-11-16(21)12-15/h4-6,8-9,15-16,21H,7,10-12H2,1-3H3
InChIKeyMQGYACMIRTXLND-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate

tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate (PubChem CID 102106839) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate
PubChem CID102106839
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate
SMILESCC(C)(C)OC(=O)C(C#N)(c1ccccc1)C1CCCC(O)C1
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(22)19(13-20,14-8-5-4-6-9-14)15-10-7-11-16(21)12-15/h4-6,8-9,15-16,21H,7,10-12H2,1-3H3
InChIKeyMQGYACMIRTXLND-UHFFFAOYSA-N
XLogP3.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[tert-butylsilyloxy(diphenyl)methyl]cyclohexan-1-ol
CID 173118007
2-(3-hydroxycyclopentyl)-2,2-diphenylacetonitrile
CID 70880451
2-[(1R,3S)-3-hydroxycyclopentyl]-2,2-diphenylacetonitrile
CID 68601434
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
tert-butyl 2-cyano-2-phenoxypropanoate
CID 139826805
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
2-cyclobutyl-2-hydroxy-2-phenylacetaldehyde
CID 24974530
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 10515617
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate?
The IUPAC name of tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate (CID 102106839) is tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate?
The canonical SMILES for tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate is CC(C)(C)OC(=O)C(C#N)(c1ccccc1)C1CCCC(O)C1.
What is the InChIKey of tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate?
The InChIKey is MQGYACMIRTXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2,3)23-17(22)19(13-20,14-8-5-4-6-9-14)15-10-7-11-16(21)12-15/h4-6,8-9,15-16,21H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate?
tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate has a molecular weight of 315.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate is sourced from PubChem (CID 102106839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).