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

C16H19NO2 — CID 87729537

IUPAC(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
SMILESC[C@H](c1ccccc1)N1C[C@]2(C=O)CCC[C@@H]2C1=O
InChIInChI=1S/C16H19NO2/c1-12(13-6-3-2-4-7-13)17-10-16(11-18)9-5-8-14(16)15(17)19/h2-4,6-7,11-12,14H,5,8-10H2,1H3/t12-,14-,16+/m1/s1
InChIKeyPNLOCDIIUKIOMT-XPKDYRNWSA-N
MW257.33 g/mol
LogP2.58
Rot. Bonds3

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

(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde (PubChem CID 87729537) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
PubChem CID87729537
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
SMILESC[C@H](c1ccccc1)N1C[C@]2(C=O)CCC[C@@H]2C1=O
InChIInChI=1S/C16H19NO2/c1-12(13-6-3-2-4-7-13)17-10-16(11-18)9-5-8-14(16)15(17)19/h2-4,6-7,11-12,14H,5,8-10H2,1H3/t12-,14-,16+/m1/s1
InChIKeyPNLOCDIIUKIOMT-XPKDYRNWSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde?
The IUPAC name of (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde (CID 87729537) is (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde.
What is the SMILES notation for (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde?
The canonical SMILES for (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde is C[C@H](c1ccccc1)N1C[C@]2(C=O)CCC[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde?
The InChIKey is PNLOCDIIUKIOMT-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12(13-6-3-2-4-7-13)17-10-16(11-18)9-5-8-14(16)15(17)19/h2-4,6-7,11-12,14H,5,8-10H2,1H3/t12-,14-,16+/m1/s1.
What are the key properties of (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde?
(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde has a molecular weight of 257.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde is sourced from PubChem (CID 87729537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).