4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol

C15H21ClN2O — CID 66208487

IUPAC4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol
SMILESCCC1C2CNCC2CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C15H21ClN2O/c1-2-14-13-7-17-6-11(13)9-18(14)8-10-5-12(16)3-4-15(10)19/h3-5,11,13-14,17,19H,2,6-9H2,1H3
InChIKeyGOSDWVFUBHWJTD-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.48
Rot. Bonds3

About 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol

4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol (PubChem CID 66208487) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol
PubChem CID66208487
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol
SMILESCCC1C2CNCC2CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C15H21ClN2O/c1-2-14-13-7-17-6-11(13)9-18(14)8-10-5-12(16)3-4-15(10)19/h3-5,11,13-14,17,19H,2,6-9H2,1H3
InChIKeyGOSDWVFUBHWJTD-UHFFFAOYSA-N
XLogP2.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol (CID 66208487) is 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol is CCC1C2CNCC2CN1Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol?
The InChIKey is GOSDWVFUBHWJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-2-14-13-7-17-6-11(13)9-18(14)8-10-5-12(16)3-4-15(10)19/h3-5,11,13-14,17,19H,2,6-9H2,1H3.
What are the key properties of 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol?
4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol has a molecular weight of 280.80 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol is sourced from PubChem (CID 66208487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).