N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide

C18H22N2O3 — CID 110202549

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide
SMILESCc1ccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)o1
InChIInChI=1S/C18H22N2O3/c1-13-7-8-16(23-13)10-20-9-15(12-21)17(11-20)19-18(22)14-5-3-2-4-6-14/h2-8,15,17,21H,9-12H2,1H3,(H,19,22)/t15-,17+/m0/s1
InChIKeyYOMCNISOALJNAP-DOTOQJQBSA-N
MW314.38 g/mol
LogP1.81
Rot. Bonds5

About N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide

N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide (PubChem CID 110202549) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide
PubChem CID110202549
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide
SMILESCc1ccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)o1
InChIInChI=1S/C18H22N2O3/c1-13-7-8-16(23-13)10-20-9-15(12-21)17(11-20)19-18(22)14-5-3-2-4-6-14/h2-8,15,17,21H,9-12H2,1H3,(H,19,22)/t15-,17+/m0/s1
InChIKeyYOMCNISOALJNAP-DOTOQJQBSA-N
XLogP1.81
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide (CID 110202549) is N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide is Cc1ccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)o1.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is YOMCNISOALJNAP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-7-8-16(23-13)10-20-9-15(12-21)17(11-20)19-18(22)14-5-3-2-4-6-14/h2-8,15,17,21H,9-12H2,1H3,(H,19,22)/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 314.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).