1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate

C22H29ClN2O6 — CID 151732696

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate
SMILESCC(OC(=O)CNC(=O)C(C)C)OC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H29ClN2O6/c1-14(2)20(28)24-12-19(27)30-15(3)31-21(29)25-13-22(11-7-6-10-18(22)26)16-8-4-5-9-17(16)23/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,24,28)(H,25,29)/t15?,22-/m1/s1
InChIKeyRKWQZIGYBMULAU-ZZAPORBBSA-N
MW452.94 g/mol
LogP3.11
Rot. Bonds8

About 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate (PubChem CID 151732696) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate
PubChem CID151732696
Molecular FormulaC22H29ClN2O6
Molecular Weight452.94 g/mol
Exact Mass452.17
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate
SMILESCC(OC(=O)CNC(=O)C(C)C)OC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H29ClN2O6/c1-14(2)20(28)24-12-19(27)30-15(3)31-21(29)25-13-22(11-7-6-10-18(22)26)16-8-4-5-9-17(16)23/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,24,28)(H,25,29)/t15?,22-/m1/s1
InChIKeyRKWQZIGYBMULAU-ZZAPORBBSA-N
XLogP3.11
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate (CID 151732696) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate is CC(OC(=O)CNC(=O)C(C)C)OC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate?
The InChIKey is RKWQZIGYBMULAU-ZZAPORBBSA-N. The full InChI is InChI=1S/C22H29ClN2O6/c1-14(2)20(28)24-12-19(27)30-15(3)31-21(29)25-13-22(11-7-6-10-18(22)26)16-8-4-5-9-17(16)23/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,24,28)(H,25,29)/t15?,22-/m1/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate has a molecular weight of 452.94 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate is sourced from PubChem (CID 151732696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).