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

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Related Compounds

N-[1-[(2,6-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
CID 171142642
N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 91915719
N-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
CID 171142638
N-[(3S,4R)-4-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
CID 110202536
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
N-[(3S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 91915720
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
CID 110202451
N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
CID 101077011
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124740057
N-[1-(cyclopentanecarbonyl)-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 171142001
N-[[(3R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992590

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).