2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

C18H25FN2O3 — CID 97461530

IUPAC2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C18H25FN2O3/c1-20(2)17(22)12-24-16-11-21(15-7-4-8-23-18(15)16)10-13-5-3-6-14(19)9-13/h3,5-6,9,15-16,18H,4,7-8,10-12H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyATPODVPCWHYNND-RYRKJORJSA-N
MW336.41 g/mol
LogP1.66
Rot. Bonds5

About 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97461530) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97461530
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C18H25FN2O3/c1-20(2)17(22)12-24-16-11-21(15-7-4-8-23-18(15)16)10-13-5-3-6-14(19)9-13/h3,5-6,9,15-16,18H,4,7-8,10-12H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyATPODVPCWHYNND-RYRKJORJSA-N
XLogP1.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (CID 97461530) is 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1CN(Cc2cccc(F)c2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is ATPODVPCWHYNND-RYRKJORJSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-20(2)17(22)12-24-16-11-21(15-7-4-8-23-18(15)16)10-13-5-3-6-14(19)9-13/h3,5-6,9,15-16,18H,4,7-8,10-12H2,1-2H3/t15-,16+,18+/m1/s1.
What are the key properties of 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 336.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).