1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea

C16H22FN3O3 — CID 74237674

IUPAC1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)NC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C16H22FN3O3/c1-3-23-15-5-4-11(10(2)21)6-14(15)20-16(22)19-9-13-7-12(17)8-18-13/h4-6,12-13,18H,3,7-9H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1
InChIKeyNTTVQMYBVWTSBH-STQMWFEESA-N
MW323.37 g/mol
LogP2.11
Rot. Bonds6

About 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea

1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea (PubChem CID 74237674) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea
PubChem CID74237674
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)NC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C16H22FN3O3/c1-3-23-15-5-4-11(10(2)21)6-14(15)20-16(22)19-9-13-7-12(17)8-18-13/h4-6,12-13,18H,3,7-9H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1
InChIKeyNTTVQMYBVWTSBH-STQMWFEESA-N
XLogP2.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
N-(5-acetyl-2-ethoxyphenyl)cyclopropanecarboxamide
CID 82156326
ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate
CID 23512277
N-(5-acetyl-2-ethoxyphenyl)-2-methylbenzamide
CID 82156333
methyl 2-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoate
CID 118626412
N-(5-acetyl-2-ethoxyphenyl)-3-chlorobenzamide
CID 94763103
N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 72902474
N-[5-acetyl-2-(oxiran-2-ylmethoxy)phenyl]acetamide
CID 141041988
N-(5-acetyl-2-propoxyphenyl)-2-methylpropanamide
CID 82156414
1-[3-[[azetidin-3-yl(ethyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 66182584
3-N-(5-acetyl-2-ethoxyphenyl)-1-N-hydroxy-4-methylbenzene-1,3-dicarboxamide
CID 164620621
methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
CID 118785133

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea (CID 74237674) is 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea is CCOc1ccc(C(C)=O)cc1NC(=O)NC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
The InChIKey is NTTVQMYBVWTSBH-STQMWFEESA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-3-23-15-5-4-11(10(2)21)6-14(15)20-16(22)19-9-13-7-12(17)8-18-13/h4-6,12-13,18H,3,7-9H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1.
What are the key properties of 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea has a molecular weight of 323.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-ethoxyphenyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 74237674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).