methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate

C18H25NO5 — CID 100701773

IUPACmethyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@@H]2O)o1
InChIInChI=1S/C18H25NO5/c1-11-5-6-14(20)12(10-11)13-4-3-9-19(13)17(21)15-7-8-16(24-15)18(22)23-2/h7-8,11-14,20H,3-6,9-10H2,1-2H3/t11-,12-,13+,14-/m0/s1
InChIKeyIVMZSCBHAXPSQQ-FQUUOJAGSA-N
MW335.40 g/mol
LogP2.47
Rot. Bonds3

About methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate

methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate (PubChem CID 100701773) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate
PubChem CID100701773
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@@H]2O)o1
InChIInChI=1S/C18H25NO5/c1-11-5-6-14(20)12(10-11)13-4-3-9-19(13)17(21)15-7-8-16(24-15)18(22)23-2/h7-8,11-14,20H,3-6,9-10H2,1-2H3/t11-,12-,13+,14-/m0/s1
InChIKeyIVMZSCBHAXPSQQ-FQUUOJAGSA-N
XLogP2.47
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate with MolForge

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Related Compounds

1-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 124874523
(3-fluoro-4-methylphenyl)-[(2R)-2-[(1S,2R,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 125141199
N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 125141149
5-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
(2R)-2-[(1S,2R,5R)-2-hydroxy-5-methylcyclohexyl]-N-[2-(methylsulfamoyl)ethyl]pyrrolidine-1-carboxamide
CID 124844803
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161
(5-chlorofuran-2-yl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95319796
2-(2-hydroxy-5-methylcyclohexyl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 136540150

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate (CID 100701773) is methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@@H]2O)o1.
What is the InChIKey of methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate?
The InChIKey is IVMZSCBHAXPSQQ-FQUUOJAGSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11-5-6-14(20)12(10-11)13-4-3-9-19(13)17(21)15-7-8-16(24-15)18(22)23-2/h7-8,11-14,20H,3-6,9-10H2,1-2H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate?
methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-[(1S,2S,5S)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]furan-2-carboxylate is sourced from PubChem (CID 100701773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).