[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone

C16H19ClN2O2 — CID 120657795

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
SMILESO=C(C1COc2ccc(Cl)cc2C1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H19ClN2O2/c17-14-1-2-15-10(4-14)3-11(9-21-15)16(20)19-7-12-5-18-6-13(12)8-19/h1-2,4,11-13,18H,3,5-9H2/t11?,12-,13+
InChIKeyZRRVHFYATFGWRM-YHWZYXNKSA-N
MW306.79 g/mol
LogP1.57
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone (PubChem CID 120657795) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
PubChem CID120657795
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
SMILESO=C(C1COc2ccc(Cl)cc2C1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H19ClN2O2/c17-14-1-2-15-10(4-14)3-11(9-21-15)16(20)19-7-12-5-18-6-13(12)8-19/h1-2,4,11-13,18H,3,5-9H2/t11?,12-,13+
InChIKeyZRRVHFYATFGWRM-YHWZYXNKSA-N
XLogP1.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone (CID 120657795) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone is O=C(C1COc2ccc(Cl)cc2C1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone?
The InChIKey is ZRRVHFYATFGWRM-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-14-1-2-15-10(4-14)3-11(9-21-15)16(20)19-7-12-5-18-6-13(12)8-19/h1-2,4,11-13,18H,3,5-9H2/t11?,12-,13+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone has a molecular weight of 306.79 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone is sourced from PubChem (CID 120657795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).