N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide

C14H17FN2O3 — CID 138007026

IUPACN-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide
SMILESCC(=O)c1cc(NC(=O)N2CCC2(C)CO)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-9(19)11-7-10(3-4-12(11)15)16-13(20)17-6-5-14(17,2)8-18/h3-4,7,18H,5-6,8H2,1-2H3,(H,16,20)
InChIKeyDPSHFDZSQWRZMB-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.02
Rot. Bonds3

About N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide

N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide (PubChem CID 138007026) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide
PubChem CID138007026
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC NameN-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide
SMILESCC(=O)c1cc(NC(=O)N2CCC2(C)CO)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-9(19)11-7-10(3-4-12(11)15)16-13(20)17-6-5-14(17,2)8-18/h3-4,7,18H,5-6,8H2,1-2H3,(H,16,20)
InChIKeyDPSHFDZSQWRZMB-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 159953143
1-[(3,4-difluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060415
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
5-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63219066
5-[(3-ethylmorpholine-4-carbonyl)amino]-2-fluorobenzoic acid
CID 61202010
5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid
CID 63139894
1-(5-acetamido-2-fluorobenzoyl)piperidine-4-carboxylic acid
CID 119349532
2-fluoro-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 106315819
2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451508
2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79286925
1-(3-acetyl-4-fluorophenyl)-3-(4,5-dihydro-1,2-oxazol-3-ylmethyl)urea
CID 138047953

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide?
The IUPAC name of N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide (CID 138007026) is N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide.
What is the SMILES notation for N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide?
The canonical SMILES for N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide is CC(=O)c1cc(NC(=O)N2CCC2(C)CO)ccc1F.
What is the InChIKey of N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide?
The InChIKey is DPSHFDZSQWRZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-9(19)11-7-10(3-4-12(11)15)16-13(20)17-6-5-14(17,2)8-18/h3-4,7,18H,5-6,8H2,1-2H3,(H,16,20).
What are the key properties of N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide?
N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide has a molecular weight of 280.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide is sourced from PubChem (CID 138007026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).