[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone

C18H28N2O4 — CID 91772141

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2ccc(CN3CCC(C)CC3)o2)C[C@@H]1O
InChIInChI=1S/C18H28N2O4/c1-3-23-17-12-20(11-15(17)21)18(22)16-5-4-14(24-16)10-19-8-6-13(2)7-9-19/h4-5,13,15,17,21H,3,6-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyLMWAFKQQNVXMSB-RDJZCZTQSA-N
MW336.43 g/mol
LogP1.73
Rot. Bonds5

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone (PubChem CID 91772141) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone
PubChem CID91772141
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2ccc(CN3CCC(C)CC3)o2)C[C@@H]1O
InChIInChI=1S/C18H28N2O4/c1-3-23-17-12-20(11-15(17)21)18(22)16-5-4-14(24-16)10-19-8-6-13(2)7-9-19/h4-5,13,15,17,21H,3,6-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyLMWAFKQQNVXMSB-RDJZCZTQSA-N
XLogP1.73
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone (CID 91772141) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone is CCO[C@H]1CN(C(=O)c2ccc(CN3CCC(C)CC3)o2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is LMWAFKQQNVXMSB-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-23-17-12-20(11-15(17)21)18(22)16-5-4-14(24-16)10-19-8-6-13(2)7-9-19/h4-5,13,15,17,21H,3,6-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 336.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 91772141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).