[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid

C17H20ClNO6 — CID 139986086

IUPAC[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid
SMILESCC1(C)OC(=O)C(CCC(Cc2ccc(Cl)cc2)NC(=O)O)C(=O)O1
InChIInChI=1S/C17H20ClNO6/c1-17(2)24-14(20)13(15(21)25-17)8-7-12(19-16(22)23)9-10-3-5-11(18)6-4-10/h3-6,12-13,19H,7-9H2,1-2H3,(H,22,23)
InChIKeyRNKNWNCEVVEDRY-UHFFFAOYSA-N
MW369.80 g/mol
LogP2.75
Rot. Bonds6

About [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid

[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid (PubChem CID 139986086) has the molecular formula C17H20ClNO6 and a molecular weight of 369.80 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid
PubChem CID139986086
Molecular FormulaC17H20ClNO6
Molecular Weight369.80 g/mol
Exact Mass369.10
IUPAC Name[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid
SMILESCC1(C)OC(=O)C(CCC(Cc2ccc(Cl)cc2)NC(=O)O)C(=O)O1
InChIInChI=1S/C17H20ClNO6/c1-17(2)24-14(20)13(15(21)25-17)8-7-12(19-16(22)23)9-10-3-5-11(18)6-4-10/h3-6,12-13,19H,7-9H2,1-2H3,(H,22,23)
InChIKeyRNKNWNCEVVEDRY-UHFFFAOYSA-N
XLogP2.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid?
The IUPAC name of [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid (CID 139986086) is [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid is CC1(C)OC(=O)C(CCC(Cc2ccc(Cl)cc2)NC(=O)O)C(=O)O1.
What is the InChIKey of [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid?
The InChIKey is RNKNWNCEVVEDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO6/c1-17(2)24-14(20)13(15(21)25-17)8-7-12(19-16(22)23)9-10-3-5-11(18)6-4-10/h3-6,12-13,19H,7-9H2,1-2H3,(H,22,23).
What are the key properties of [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid?
[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid has a molecular weight of 369.80 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 139986086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).