N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide

C15H23N3O3 — CID 71452507

IUPACN-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide
SMILESCC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1
InChIInChI=1S/C15H23N3O3/c1-11(19)18(9-12-5-3-2-4-6-12)10-16-7-13-15(21)14(20)8-17-13/h2-6,13-17,20-21H,7-10H2,1H3/t13-,14+,15-/m1/s1
InChIKeyYXRLSAPWCWOKTL-QLFBSQMISA-N
MW293.37 g/mol
LogP-0.72
Rot. Bonds6

About N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide

N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide (PubChem CID 71452507) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide
PubChem CID71452507
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide
SMILESCC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1
InChIInChI=1S/C15H23N3O3/c1-11(19)18(9-12-5-3-2-4-6-12)10-16-7-13-15(21)14(20)8-17-13/h2-6,13-17,20-21H,7-10H2,1H3/t13-,14+,15-/m1/s1
InChIKeyYXRLSAPWCWOKTL-QLFBSQMISA-N
XLogP-0.72
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide?
The IUPAC name of N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide (CID 71452507) is N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide.
What is the SMILES notation for N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide?
The canonical SMILES for N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide is CC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide?
The InChIKey is YXRLSAPWCWOKTL-QLFBSQMISA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(19)18(9-12-5-3-2-4-6-12)10-16-7-13-15(21)14(20)8-17-13/h2-6,13-17,20-21H,7-10H2,1H3/t13-,14+,15-/m1/s1.
What are the key properties of N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide?
N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide has a molecular weight of 293.37 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]methyl]acetamide is sourced from PubChem (CID 71452507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).