[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium

C19H31N2O3+ — CID 11939588

IUPAC[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@@H]2C)c1C
InChIInChI=1S/C19H30N2O3/c1-10-8-7-9-15(11(10)2)20-14(5)18(22)17-12(3)16(13(4)21-17)19(23)24-6/h10-11,14-15,20-21H,7-9H2,1-6H3/p+1/t10-,11-,14+,15+/m0/s1
InChIKeyMBNSNCXUBNNGEA-UOVKNHIHSA-O
MW335.47 g/mol
LogP2.38
Rot. Bonds5

About [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium

[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium (PubChem CID 11939588) has the molecular formula C19H31N2O3+ and a molecular weight of 335.47 g/mol. Its IUPAC name is [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
PubChem CID11939588
Molecular FormulaC19H31N2O3+
Molecular Weight335.47 g/mol
Exact Mass335.23
IUPAC Name[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@@H]2C)c1C
InChIInChI=1S/C19H30N2O3/c1-10-8-7-9-15(11(10)2)20-14(5)18(22)17-12(3)16(13(4)21-17)19(23)24-6/h10-11,14-15,20-21H,7-9H2,1-6H3/p+1/t10-,11-,14+,15+/m0/s1
InChIKeyMBNSNCXUBNNGEA-UOVKNHIHSA-O
XLogP2.38
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 11939590
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401
methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261
methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556
2-O-[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909761
2-O-[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909763
methyl 5-[[(1S)-1-cyclopropylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32891650
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112817284
2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395690
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
4-O-methyl 2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557788

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium (CID 11939588) is [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@@H]2C)c1C.
What is the InChIKey of [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is MBNSNCXUBNNGEA-UOVKNHIHSA-O. The full InChI is InChI=1S/C19H30N2O3/c1-10-8-7-9-15(11(10)2)20-14(5)18(22)17-12(3)16(13(4)21-17)19(23)24-6/h10-11,14-15,20-21H,7-9H2,1-6H3/p+1/t10-,11-,14+,15+/m0/s1.
What are the key properties of [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
[(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 335.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2,3-dimethylcyclohexyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 11939588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).