benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

C23H25FN2O5 — CID 166327659

IUPACbenzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)NC(=O)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H25FN2O5/c1-23(21(28)30-2,12-16-8-10-19(24)11-9-16)25-20(27)18-13-26(14-18)22(29)31-15-17-6-4-3-5-7-17/h3-11,18H,12-15H2,1-2H3,(H,25,27)
InChIKeyRFZJNNCHMGYTQV-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.68
Rot. Bonds7

About benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 166327659) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID166327659
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Namebenzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)NC(=O)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H25FN2O5/c1-23(21(28)30-2,12-16-8-10-19(24)11-9-16)25-20(27)18-13-26(14-18)22(29)31-15-17-6-4-3-5-7-17/h3-11,18H,12-15H2,1-2H3,(H,25,27)
InChIKeyRFZJNNCHMGYTQV-UHFFFAOYSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-(oxetan-3-ylcarbamoyl)azetidine-1-carboxylate
CID 142435325
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (CID 166327659) is benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is COC(=O)C(C)(Cc1ccc(F)cc1)NC(=O)C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is RFZJNNCHMGYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-23(21(28)30-2,12-16-8-10-19(24)11-9-16)25-20(27)18-13-26(14-18)22(29)31-15-17-6-4-3-5-7-17/h3-11,18H,12-15H2,1-2H3,(H,25,27).
What are the key properties of benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 166327659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).