3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea

C17H24FN3O2 — CID 97420524

IUPAC3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1cccc(F)c1)C2
InChIInChI=1S/C17H24FN3O2/c1-20(2)16(22)19-10-17-11-21(8-14(17)9-23-12-17)7-13-4-3-5-15(18)6-13/h3-6,14H,7-12H2,1-2H3,(H,19,22)/t14-,17+/m1/s1
InChIKeyKQSADIYZWKNSQY-PBHICJAKSA-N
MW321.40 g/mol
LogP1.55
Rot. Bonds4

About 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea

3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea (PubChem CID 97420524) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
PubChem CID97420524
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1cccc(F)c1)C2
InChIInChI=1S/C17H24FN3O2/c1-20(2)16(22)19-10-17-11-21(8-14(17)9-23-12-17)7-13-4-3-5-15(18)6-13/h3-6,14H,7-12H2,1-2H3,(H,19,22)/t14-,17+/m1/s1
InChIKeyKQSADIYZWKNSQY-PBHICJAKSA-N
XLogP1.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

1-[(3-Fluorophenyl)methyl]-3-methyl-3-[(4-methyloxan-4-YL)methyl]urea
CID 71686940
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CID 71971667
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 71971684
(3R*,4R*)-N-(4-fluorobenzyl)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinecarboxamide
CID 72869799
(3R*,4R*)-N-(2-fluorobenzyl)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinecarboxamide
CID 72895815
1-[(4-Fluorophenyl)methyl]-3-[(oxolan-3-YL)methyl]-3-propylurea
CID 91905737
1-[(3-Fluorophenyl)methyl]-3-methyl-3-[(oxolan-3-YL)methyl]urea
CID 91905751
N-(4-fluorobenzyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 91910495
2-Acetyl-N~8~-(4-fluorobenzyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 91922157
2-cyclobutyl-N-(4-fluorobenzyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 91922221
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide
CID 97420640
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide
CID 97420654

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea (CID 97420524) is 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1cccc(F)c1)C2.
What is the InChIKey of 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
The InChIKey is KQSADIYZWKNSQY-PBHICJAKSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-20(2)16(22)19-10-17-11-21(8-14(17)9-23-12-17)7-13-4-3-5-15(18)6-13/h3-6,14H,7-12H2,1-2H3,(H,19,22)/t14-,17+/m1/s1.
What are the key properties of 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea has a molecular weight of 321.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 97420524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).