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

C17H24FN3O2 — CID 97461325

IUPAC3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1CN(Cc2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C17H24FN3O2/c1-20(2)17(22)19-14-11-21(15-7-4-8-23-16(14)15)10-12-5-3-6-13(18)9-12/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22)/t14-,15+,16+/m0/s1
InChIKeyALNXTSOXVZQAQH-ARFHVFGLSA-N
MW321.40 g/mol
LogP1.83
Rot. Bonds3

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

3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea (PubChem CID 97461325) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
PubChem CID97461325
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1CN(Cc2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C17H24FN3O2/c1-20(2)17(22)19-14-11-21(15-7-4-8-23-16(14)15)10-12-5-3-6-13(18)9-12/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22)/t14-,15+,16+/m0/s1
InChIKeyALNXTSOXVZQAQH-ARFHVFGLSA-N
XLogP1.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea with MolForge

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Related Compounds

3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
CID 155833018
3-[(3S,3aS,7aS)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97460361
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;2,2,2-trifluoroacetic acid
CID 127021737
(3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831158
(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826901
3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea
CID 131672068
N-[(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
CID 98777437
2-(3-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733180
(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379111
2-[cyclopentyl(methyl)amino]-N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
CID 95712178
2-[cyclopentyl(methyl)amino]-N-[(3S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
CID 95712179
3-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N,N-dimethylbenzamide
CID 49435339

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea (CID 97461325) is 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea is CN(C)C(=O)N[C@H]1CN(Cc2cccc(F)c2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The InChIKey is ALNXTSOXVZQAQH-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-20(2)17(22)19-14-11-21(15-7-4-8-23-16(14)15)10-12-5-3-6-13(18)9-12/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22)/t14-,15+,16+/m0/s1.
What are the key properties of 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea has a molecular weight of 321.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 97461325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).