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

C21H27ClN2O6 — CID 151246928

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)OC(C)OC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C21H27ClN2O6/c1-3-18(26)23-12-19(27)29-14(2)30-20(28)24-13-21(11-7-6-10-17(21)25)15-8-4-5-9-16(15)22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,23,26)(H,24,28)/t14?,21-/m1/s1
InChIKeyNRMRFGWXFQKIET-OKKPIIHCSA-N
MW438.91 g/mol
LogP2.86
Rot. Bonds8

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

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate (PubChem CID 151246928) has the molecular formula C21H27ClN2O6 and a molecular weight of 438.91 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate
PubChem CID151246928
Molecular FormulaC21H27ClN2O6
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)OC(C)OC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C21H27ClN2O6/c1-3-18(26)23-12-19(27)29-14(2)30-20(28)24-13-21(11-7-6-10-17(21)25)15-8-4-5-9-16(15)22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,23,26)(H,24,28)/t14?,21-/m1/s1
InChIKeyNRMRFGWXFQKIET-OKKPIIHCSA-N
XLogP2.86
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.86
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-(propanoylamino)acetate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate (CID 151246928) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate is CCC(=O)NCC(=O)OC(C)OC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate?
The InChIKey is NRMRFGWXFQKIET-OKKPIIHCSA-N. The full InChI is InChI=1S/C21H27ClN2O6/c1-3-18(26)23-12-19(27)29-14(2)30-20(28)24-13-21(11-7-6-10-17(21)25)15-8-4-5-9-16(15)22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,23,26)(H,24,28)/t14?,21-/m1/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate has a molecular weight of 438.91 g/mol, XLogP of 2.86, 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-(propanoylamino)acetate is sourced from PubChem (CID 151246928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).