[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid

C19H27NO3 — CID 57374269

IUPAC[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid
SMILESCC1=CC(N(C(=O)O)C(C)c2ccccc2)C(C(C)(C)O)CC1
InChIInChI=1S/C19H27NO3/c1-13-10-11-16(19(3,4)23)17(12-13)20(18(21)22)14(2)15-8-6-5-7-9-15/h5-9,12,14,16-17,23H,10-11H2,1-4H3,(H,21,22)
InChIKeyQIXYLMGMSAXRQY-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.22
Rot. Bonds4

About [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid

[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid (PubChem CID 57374269) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid.

Molecular Properties

Compound Name[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid
PubChem CID57374269
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid
SMILESCC1=CC(N(C(=O)O)C(C)c2ccccc2)C(C(C)(C)O)CC1
InChIInChI=1S/C19H27NO3/c1-13-10-11-16(19(3,4)23)17(12-13)20(18(21)22)14(2)15-8-6-5-7-9-15/h5-9,12,14,16-17,23H,10-11H2,1-4H3,(H,21,22)
InChIKeyQIXYLMGMSAXRQY-UHFFFAOYSA-N
XLogP4.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid?
The IUPAC name of [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid (CID 57374269) is [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid.
What is the SMILES notation for [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid?
The canonical SMILES for [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid is CC1=CC(N(C(=O)O)C(C)c2ccccc2)C(C(C)(C)O)CC1.
What is the InChIKey of [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid?
The InChIKey is QIXYLMGMSAXRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-10-11-16(19(3,4)23)17(12-13)20(18(21)22)14(2)15-8-6-5-7-9-15/h5-9,12,14,16-17,23H,10-11H2,1-4H3,(H,21,22).
What are the key properties of [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid?
[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid has a molecular weight of 317.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid is sourced from PubChem (CID 57374269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).