[carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate

C20H25ClN2O6 — CID 175475632

IUPAC[carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate
SMILESCC(C)C(=O)NCC(=O)OC(OC(N)=O)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H25ClN2O6/c1-12(2)17(26)23-11-16(25)28-18(29-19(22)27)20(10-6-5-9-15(20)24)13-7-3-4-8-14(13)21/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyKHRGPLCWCPDMDS-UHFFFAOYSA-N
MW424.88 g/mol
LogP2.46
Rot. Bonds7

About [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate

[carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate (PubChem CID 175475632) has the molecular formula C20H25ClN2O6 and a molecular weight of 424.88 g/mol. Its IUPAC name is [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate.

Molecular Properties

Compound Name[carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate
PubChem CID175475632
Molecular FormulaC20H25ClN2O6
Molecular Weight424.88 g/mol
Exact Mass424.14
IUPAC Name[carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate
SMILESCC(C)C(=O)NCC(=O)OC(OC(N)=O)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H25ClN2O6/c1-12(2)17(26)23-11-16(25)28-18(29-19(22)27)20(10-6-5-9-15(20)24)13-7-3-4-8-14(13)21/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyKHRGPLCWCPDMDS-UHFFFAOYSA-N
XLogP2.46
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate
CID 151732696
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate
CID 151246928
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
methyl N-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methyl]carbamate
CID 142619997
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
(2R)-2-(2-chlorophenyl)-2-hydroxycyclohexan-1-one
CID 76967267
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 152729596
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate
CID 152595035

Frequently Asked Questions

What is the IUPAC name of [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate?
The IUPAC name of [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate (CID 175475632) is [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate.
What is the SMILES notation for [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate?
The canonical SMILES for [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate is CC(C)C(=O)NCC(=O)OC(OC(N)=O)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate?
The InChIKey is KHRGPLCWCPDMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O6/c1-12(2)17(26)23-11-16(25)28-18(29-19(22)27)20(10-6-5-9-15(20)24)13-7-3-4-8-14(13)21/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3,(H2,22,27)(H,23,26).
What are the key properties of [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate?
[carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate has a molecular weight of 424.88 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyloxy-[1-(2-chlorophenyl)-2-oxocyclohexyl]methyl] 2-(2-methylpropanoylamino)acetate is sourced from PubChem (CID 175475632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).