[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C15H21ClN2O3 — CID 18122852

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2cc(Cl)c[nH]2)C1C
InChIInChI=1S/C15H21ClN2O3/c1-9-4-3-5-12(10(9)2)18-14(19)8-21-15(20)13-6-11(16)7-17-13/h6-7,9-10,12,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyZSTRGGJHIHXKOT-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.77
Rot. Bonds4

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18122852) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18122852
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2cc(Cl)c[nH]2)C1C
InChIInChI=1S/C15H21ClN2O3/c1-9-4-3-5-12(10(9)2)18-14(19)8-21-15(20)13-6-11(16)7-17-13/h6-7,9-10,12,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyZSTRGGJHIHXKOT-UHFFFAOYSA-N
XLogP2.77
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 6597417
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385721
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 11885569
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 5168794
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 11906029
2-(3,5-dichlorophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11906049
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 18122852) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is CC1CCCC(NC(=O)COC(=O)c2cc(Cl)c[nH]2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is ZSTRGGJHIHXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9-4-3-5-12(10(9)2)18-14(19)8-21-15(20)13-6-11(16)7-17-13/h6-7,9-10,12,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18122852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).