N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide

C16H20N2O3 — CID 11000713

IUPACN-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide
SMILESCC(=O)N1CC[C@H](N(Cc2ccccc2)C(C)=O)[C@H]1C=O
InChIInChI=1S/C16H20N2O3/c1-12(20)17-9-8-15(16(17)11-19)18(13(2)21)10-14-6-4-3-5-7-14/h3-7,11,15-16H,8-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyFCOOQIWWCMCIBB-JKSUJKDBSA-N
MW288.35 g/mol
LogP1.22
Rot. Bonds4

About N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide

N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide (PubChem CID 11000713) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide
PubChem CID11000713
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide
SMILESCC(=O)N1CC[C@H](N(Cc2ccccc2)C(C)=O)[C@H]1C=O
InChIInChI=1S/C16H20N2O3/c1-12(20)17-9-8-15(16(17)11-19)18(13(2)21)10-14-6-4-3-5-7-14/h3-7,11,15-16H,8-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyFCOOQIWWCMCIBB-JKSUJKDBSA-N
XLogP1.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide?
The IUPAC name of N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide (CID 11000713) is N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide.
What is the SMILES notation for N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide?
The canonical SMILES for N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide is CC(=O)N1CC[C@H](N(Cc2ccccc2)C(C)=O)[C@H]1C=O.
What is the InChIKey of N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide?
The InChIKey is FCOOQIWWCMCIBB-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(20)17-9-8-15(16(17)11-19)18(13(2)21)10-14-6-4-3-5-7-14/h3-7,11,15-16H,8-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide?
N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide has a molecular weight of 288.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-acetyl-2-formylpyrrolidin-3-yl]-N-benzylacetamide is sourced from PubChem (CID 11000713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).