[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C21H29N3O6 — CID 11900606

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O6/c1-14-4-3-5-17(15(14)2)22-20(25)13-30-21(26)16-6-7-18(19(12-16)24(27)28)23-8-10-29-11-9-23/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,22,25)/t14-,15?,17+/m0/s1
InChIKeyZNRYCUZZDXKGGX-XJIUDMAQSA-N
MW419.48 g/mol
LogP2.53
Rot. Bonds6

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 11900606) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID11900606
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O6/c1-14-4-3-5-17(15(14)2)22-20(25)13-30-21(26)16-6-7-18(19(12-16)24(27)28)23-8-10-29-11-9-23/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,22,25)/t14-,15?,17+/m0/s1
InChIKeyZNRYCUZZDXKGGX-XJIUDMAQSA-N
XLogP2.53
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 11900625
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 129375697
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 41070610

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 11900606) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is CC1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is ZNRYCUZZDXKGGX-XJIUDMAQSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-14-4-3-5-17(15(14)2)22-20(25)13-30-21(26)16-6-7-18(19(12-16)24(27)28)23-8-10-29-11-9-23/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,22,25)/t14-,15?,17+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 419.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 11900606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).