4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one

C16H22N4O2 — CID 120761451

IUPAC4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one
SMILESN[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N4O2/c17-14-9-19(8-13(14)12-4-2-1-3-5-12)11-16(22)20-7-6-18-15(21)10-20/h1-5,13-14H,6-11,17H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyDYDTXMCCMOCQIO-UONOGXRCSA-N
MW302.38 g/mol
LogP-0.63
Rot. Bonds3

About 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one

4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one (PubChem CID 120761451) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one
PubChem CID120761451
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one
SMILESN[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N4O2/c17-14-9-19(8-13(14)12-4-2-1-3-5-12)11-16(22)20-7-6-18-15(21)10-20/h1-5,13-14H,6-11,17H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyDYDTXMCCMOCQIO-UONOGXRCSA-N
XLogP-0.63
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120762054
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120760654
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120760678
N-[1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 120761183
3-amino-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3,4-dihydroquinolin-2-one
CID 68901424
4-[2-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)acetyl]piperazin-2-one
CID 128704501
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-2-one
CID 36800649

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one (CID 120761451) is 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one is N[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one?
The InChIKey is DYDTXMCCMOCQIO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-14-9-19(8-13(14)12-4-2-1-3-5-12)11-16(22)20-7-6-18-15(21)10-20/h1-5,13-14H,6-11,17H2,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one?
4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one has a molecular weight of 302.38 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 120761451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).