1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea

C17H21FN3O2+ — CID 9318401

IUPAC1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2/c18-13-5-7-14(8-6-13)20-17(22)19-12-15(16-4-3-11-23-16)21-9-1-2-10-21/h3-8,11,15H,1-2,9-10,12H2,(H2,19,20,22)/p+1/t15-/m0/s1
InChIKeyWBCBBKURDAISTA-HNNXBMFYSA-O
MW318.37 g/mol
LogP1.96
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea

1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea (PubChem CID 9318401) has the molecular formula C17H21FN3O2+ and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
PubChem CID9318401
Molecular FormulaC17H21FN3O2+
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2/c18-13-5-7-14(8-6-13)20-17(22)19-12-15(16-4-3-11-23-16)21-9-1-2-10-21/h3-8,11,15H,1-2,9-10,12H2,(H2,19,20,22)/p+1/t15-/m0/s1
InChIKeyWBCBBKURDAISTA-HNNXBMFYSA-O
XLogP1.96
TPSA58.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-fluorophenyl)urea
CID 17494246
1-(4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-methoxyethyl]urea
CID 99876552
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 9468078
N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9171913
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,2-diphenylacetamide
CID 2470246
3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide
CID 9120449
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7162816

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea (CID 9318401) is 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea is O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea?
The InChIKey is WBCBBKURDAISTA-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H20FN3O2/c18-13-5-7-14(8-6-13)20-17(22)19-12-15(16-4-3-11-23-16)21-9-1-2-10-21/h3-8,11,15H,1-2,9-10,12H2,(H2,19,20,22)/p+1/t15-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea?
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea has a molecular weight of 318.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea is sourced from PubChem (CID 9318401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).