(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid

C15H18N2O3 — CID 122513477

IUPAC(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CC[C@H]2CN(C(=O)O)C(=O)[C@H]21
InChIInChI=1S/C15H18N2O3/c1-10(11-5-3-2-4-6-11)16-8-7-12-9-17(15(19)20)14(18)13(12)16/h2-6,10,12-13H,7-9H2,1H3,(H,19,20)/t10-,12+,13+/m1/s1
InChIKeyVTFDOKVHPUBZFV-WXHSDQCUSA-N
MW274.32 g/mol
LogP1.96
Rot. Bonds2

About (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid

(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 122513477) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID122513477
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CC[C@H]2CN(C(=O)O)C(=O)[C@H]21
InChIInChI=1S/C15H18N2O3/c1-10(11-5-3-2-4-6-11)16-8-7-12-9-17(15(19)20)14(18)13(12)16/h2-6,10,12-13H,7-9H2,1H3,(H,19,20)/t10-,12+,13+/m1/s1
InChIKeyVTFDOKVHPUBZFV-WXHSDQCUSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
(3aR,6aR)-5-methyl-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
CID 71269820
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
diphenyl-[(2S)-1-[(1R)-1-phenylethyl]azetidin-2-yl]methanol
CID 124604999
(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
CID 122513464
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 122513477) is (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid is C[C@H](c1ccccc1)N1CC[C@H]2CN(C(=O)O)C(=O)[C@H]21.
What is the InChIKey of (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is VTFDOKVHPUBZFV-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(11-5-3-2-4-6-11)16-8-7-12-9-17(15(19)20)14(18)13(12)16/h2-6,10,12-13H,7-9H2,1H3,(H,19,20)/t10-,12+,13+/m1/s1.
What are the key properties of (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 122513477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).