[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C19H29N3O4 — CID 8912997

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1C
InChIInChI=1S/C19H29N3O4/c1-5-22-13(3)10-15(14(22)4)18(24)26-11-17(23)21-19(25)20-16-9-7-6-8-12(16)2/h10,12,16H,5-9,11H2,1-4H3,(H2,20,21,23,25)/t12-,16+/m0/s1
InChIKeyAXJHQYOQEDRWSE-BLLLJJGKSA-N
MW363.46 g/mol
LogP2.69
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8912997) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8912997
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1C
InChIInChI=1S/C19H29N3O4/c1-5-22-13(3)10-15(14(22)4)18(24)26-11-17(23)21-19(25)20-16-9-7-6-8-12(16)2/h10,12,16H,5-9,11H2,1-4H3,(H2,20,21,23,25)/t12-,16+/m0/s1
InChIKeyAXJHQYOQEDRWSE-BLLLJJGKSA-N
XLogP2.69
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 11934756
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 11934754
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 46693238
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672663
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987406
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731980
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8912997) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1C.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is AXJHQYOQEDRWSE-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-22-13(3)10-15(14(22)4)18(24)26-11-17(23)21-19(25)20-16-9-7-6-8-12(16)2/h10,12,16H,5-9,11H2,1-4H3,(H2,20,21,23,25)/t12-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8912997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).