[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H22N2O4 — CID 9385721

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C16H22N2O4/c1-10-5-3-4-6-13(10)18-15(20)9-22-16(21)14-7-12(8-17-14)11(2)19/h7-8,10,13,17H,3-6,9H2,1-2H3,(H,18,20)/t10-,13+/m1/s1
InChIKeyFEAUKSURFADNIZ-MFKMUULPSA-N
MW306.36 g/mol
LogP2.07
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385721) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385721
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C16H22N2O4/c1-10-5-3-4-6-13(10)18-15(20)9-22-16(21)14-7-12(8-17-14)11(2)19/h7-8,10,13,17H,3-6,9H2,1-2H3,(H,18,20)/t10-,13+/m1/s1
InChIKeyFEAUKSURFADNIZ-MFKMUULPSA-N
XLogP2.07
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122852
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606559
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373637

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385721) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is FEAUKSURFADNIZ-MFKMUULPSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-5-3-4-6-13(10)18-15(20)9-22-16(21)14-7-12(8-17-14)11(2)19/h7-8,10,13,17H,3-6,9H2,1-2H3,(H,18,20)/t10-,13+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).