1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one

C18H24ClNO3 — CID 97422570

IUPAC1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one
SMILESCOC[C@@]12CCO[C@@H]1CCN(C(=O)CCc1ccccc1Cl)C2
InChIInChI=1S/C18H24ClNO3/c1-22-13-18-9-11-23-16(18)8-10-20(12-18)17(21)7-6-14-4-2-3-5-15(14)19/h2-5,16H,6-13H2,1H3/t16-,18+/m1/s1
InChIKeyRKJDNDITKFQOKH-AEFFLSMTSA-N
MW337.85 g/mol
LogP2.93
Rot. Bonds5

About 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one

1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one (PubChem CID 97422570) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one
PubChem CID97422570
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one
SMILESCOC[C@@]12CCO[C@@H]1CCN(C(=O)CCc1ccccc1Cl)C2
InChIInChI=1S/C18H24ClNO3/c1-22-13-18-9-11-23-16(18)8-10-20(12-18)17(21)7-6-14-4-2-3-5-15(14)19/h2-5,16H,6-13H2,1H3/t16-,18+/m1/s1
InChIKeyRKJDNDITKFQOKH-AEFFLSMTSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one (CID 97422570) is 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one is COC[C@@]12CCO[C@@H]1CCN(C(=O)CCc1ccccc1Cl)C2.
What is the InChIKey of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one?
The InChIKey is RKJDNDITKFQOKH-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-22-13-18-9-11-23-16(18)8-10-20(12-18)17(21)7-6-14-4-2-3-5-15(14)19/h2-5,16H,6-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one?
1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one has a molecular weight of 337.85 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-3-(2-chlorophenyl)propan-1-one is sourced from PubChem (CID 97422570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).