3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C13H21FN2O6 — CID 136562165

IUPAC3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)OCCCF)(C(=O)O)C1
InChIInChI=1S/C13H21FN2O6/c1-12(2,3)22-11(20)16-7-13(8-16,9(17)18)15-10(19)21-6-4-5-14/h4-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKMRHKYSOVHVEFI-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.15
Rot. Bonds5

About 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 136562165) has the molecular formula C13H21FN2O6 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID136562165
Molecular FormulaC13H21FN2O6
Molecular Weight320.32 g/mol
Exact Mass320.14
IUPAC Name3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)OCCCF)(C(=O)O)C1
InChIInChI=1S/C13H21FN2O6/c1-12(2,3)22-11(20)16-7-13(8-16,9(17)18)15-10(19)21-6-4-5-14/h4-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKMRHKYSOVHVEFI-UHFFFAOYSA-N
XLogP1.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 132594000
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-[2-(2-aminoethoxy)ethoxymethyl]-3-(ethoxymethyl)azetidine-1-carboxylate
CID 166714935
tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
CID 130606000
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyazetidin-3-yl]acetic acid
CID 165457653
5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167721155
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 136562165) is 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(NC(=O)OCCCF)(C(=O)O)C1.
What is the InChIKey of 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is KMRHKYSOVHVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O6/c1-12(2,3)22-11(20)16-7-13(8-16,9(17)18)15-10(19)21-6-4-5-14/h4-8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 136562165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).