1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea

C16H22FN3O2 — CID 94167086

IUPAC1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C16H22FN3O2/c17-14-10-12(5-6-15(14)20-7-1-2-8-20)19-16(21)18-11-13-4-3-9-22-13/h5-6,10,13H,1-4,7-9,11H2,(H2,18,19,21)/t13-/m1/s1
InChIKeySYNKRTDLVISYSD-CYBMUJFWSA-N
MW307.37 g/mol
LogP2.73
Rot. Bonds4

About 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea

1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 94167086) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID94167086
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C16H22FN3O2/c17-14-10-12(5-6-15(14)20-7-1-2-8-20)19-16(21)18-11-13-4-3-9-22-13/h5-6,10,13H,1-4,7-9,11H2,(H2,18,19,21)/t13-/m1/s1
InChIKeySYNKRTDLVISYSD-CYBMUJFWSA-N
XLogP2.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
1-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylphenyl)urea
CID 60572820
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906
5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55524469
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3689843
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 94167086) is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NC[C@H]1CCCO1)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is SYNKRTDLVISYSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22FN3O2/c17-14-10-12(5-6-15(14)20-7-1-2-8-20)19-16(21)18-11-13-4-3-9-22-13/h5-6,10,13H,1-4,7-9,11H2,(H2,18,19,21)/t13-/m1/s1.
What are the key properties of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 307.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94167086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).