2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid

C16H21FN2O4 — CID 118705304

IUPAC2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CN(C(C(=O)O)c2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)18-12-8-19(9-12)13(14(20)21)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyKEZRBFHLWGQECV-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.16
Rot. Bonds4

About 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid

2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid (PubChem CID 118705304) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
PubChem CID118705304
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CN(C(C(=O)O)c2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)18-12-8-19(9-12)13(14(20)21)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyKEZRBFHLWGQECV-UHFFFAOYSA-N
XLogP2.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729869
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid?
The IUPAC name of 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid (CID 118705304) is 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid is CC(C)(C)OC(=O)NC1CN(C(C(=O)O)c2cccc(F)c2)C1.
What is the InChIKey of 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid?
The InChIKey is KEZRBFHLWGQECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)18-12-8-19(9-12)13(14(20)21)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid?
2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid has a molecular weight of 324.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid is sourced from PubChem (CID 118705304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).