[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate

C17H25NO4 — CID 86602260

IUPAC[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
SMILESCN1CC[C@@H](OC(=O)C(O)(c2ccco2)C2CCCCC2)C1
InChIInChI=1S/C17H25NO4/c1-18-10-9-14(12-18)22-16(19)17(20,15-8-5-11-21-15)13-6-3-2-4-7-13/h5,8,11,13-14,20H,2-4,6-7,9-10,12H2,1H3/t14-,17?/m1/s1
InChIKeyDLNMCMHIKNDISL-XPCCGILXSA-N
MW307.39 g/mol
LogP2.29
Rot. Bonds4

About [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate

[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate (PubChem CID 86602260) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
PubChem CID86602260
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
SMILESCN1CC[C@@H](OC(=O)C(O)(c2ccco2)C2CCCCC2)C1
InChIInChI=1S/C17H25NO4/c1-18-10-9-14(12-18)22-16(19)17(20,15-8-5-11-21-15)13-6-3-2-4-7-13/h5,8,11,13-14,20H,2-4,6-7,9-10,12H2,1H3/t14-,17?/m1/s1
InChIKeyDLNMCMHIKNDISL-XPCCGILXSA-N
XLogP2.29
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate (CID 86602260) is [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate.
What is the SMILES notation for [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate is CN1CC[C@@H](OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.
What is the InChIKey of [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
The InChIKey is DLNMCMHIKNDISL-XPCCGILXSA-N. The full InChI is InChI=1S/C17H25NO4/c1-18-10-9-14(12-18)22-16(19)17(20,15-8-5-11-21-15)13-6-3-2-4-7-13/h5,8,11,13-14,20H,2-4,6-7,9-10,12H2,1H3/t14-,17?/m1/s1.
What are the key properties of [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate has a molecular weight of 307.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 86602260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).