[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H25N3O6 — CID 7204764

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H25N3O6/c1-13-5-2-3-8-16(13)22-21(29)23-17(25)12-30-20(28)14-6-4-7-15(11-14)24-18(26)9-10-19(24)27/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H2,22,23,25,29)/t13-,16+/m0/s1
InChIKeyCFOHZSAEDHNJPD-XJKSGUPXSA-N
MW415.45 g/mol
LogP1.90
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204764) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204764
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H25N3O6/c1-13-5-2-3-8-16(13)22-21(29)23-17(25)12-30-20(28)14-6-4-7-15(11-14)24-18(26)9-10-19(24)27/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H2,22,23,25,29)/t13-,16+/m0/s1
InChIKeyCFOHZSAEDHNJPD-XJKSGUPXSA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821145
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204169
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204172
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204764) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is CFOHZSAEDHNJPD-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-13-5-2-3-8-16(13)22-21(29)23-17(25)12-30-20(28)14-6-4-7-15(11-14)24-18(26)9-10-19(24)27/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H2,22,23,25,29)/t13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 415.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).