2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C16H18FNO5 — CID 70256187

IUPAC2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1C(=O)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-15(2,3)23-14(22)18-16(13(20)21)8-11(16)12(19)9-5-4-6-10(17)7-9/h4-7,11H,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyLUPJNCVRUUJYPN-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.38
Rot. Bonds4

About 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 70256187) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID70256187
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1C(=O)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-15(2,3)23-14(22)18-16(13(20)21)8-11(16)12(19)9-5-4-6-10(17)7-9/h4-7,11H,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyLUPJNCVRUUJYPN-UHFFFAOYSA-N
XLogP2.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 70256187) is 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is LUPJNCVRUUJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-15(2,3)23-14(22)18-16(13(20)21)8-11(16)12(19)9-5-4-6-10(17)7-9/h4-7,11H,8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70256187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).