N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide

C16H24N2O3 — CID 110202445

IUPACN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H24N2O3/c1-21-8-7-16(20)17-15-11-18(10-14(15)12-19)9-13-5-3-2-4-6-13/h2-6,14-15,19H,7-12H2,1H3,(H,17,20)/t14-,15+/m0/s1
InChIKeySAZRKSIZNWNNIF-LSDHHAIUSA-N
MW292.38 g/mol
LogP0.63
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide (PubChem CID 110202445) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide
PubChem CID110202445
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H24N2O3/c1-21-8-7-16(20)17-15-11-18(10-14(15)12-19)9-13-5-3-2-4-6-13/h2-6,14-15,19H,7-12H2,1H3,(H,17,20)/t14-,15+/m0/s1
InChIKeySAZRKSIZNWNNIF-LSDHHAIUSA-N
XLogP0.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide (CID 110202445) is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
The InChIKey is SAZRKSIZNWNNIF-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-21-8-7-16(20)17-15-11-18(10-14(15)12-19)9-13-5-3-2-4-6-13/h2-6,14-15,19H,7-12H2,1H3,(H,17,20)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide?
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide has a molecular weight of 292.38 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-methoxypropanamide is sourced from PubChem (CID 110202445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).