trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H21FN2O6 — CID 88651240

IUPACtrans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC#CCN1CC(=O)N(C[C@@]2(C(=O)O)[C@H](/C=C\C(=O)OCCF)C2(C)C)C1=O
InChIInChI=1S/C18H21FN2O6/c1-4-8-20-10-13(22)21(16(20)26)11-18(15(24)25)12(17(18,2)3)5-6-14(23)27-9-7-19/h1,5-6,12H,7-11H2,2-3H3,(H,24,25)/b6-5-/t12-,18+/m1/s1
InChIKeyVQNOGROKTLHWKP-SQLGAGMBSA-N
MW380.37 g/mol
LogP0.68
Rot. Bonds8

About trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88651240) has the molecular formula C18H21FN2O6 and a molecular weight of 380.37 g/mol. Its IUPAC name is trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88651240
Molecular FormulaC18H21FN2O6
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Nametrans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC#CCN1CC(=O)N(C[C@@]2(C(=O)O)[C@H](/C=C\C(=O)OCCF)C2(C)C)C1=O
InChIInChI=1S/C18H21FN2O6/c1-4-8-20-10-13(22)21(16(20)26)11-18(15(24)25)12(17(18,2)3)5-6-14(23)27-9-7-19/h1,5-6,12H,7-11H2,2-3H3,(H,24,25)/b6-5-/t12-,18+/m1/s1
InChIKeyVQNOGROKTLHWKP-SQLGAGMBSA-N
XLogP0.68
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88651240) is trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is C#CCN1CC(=O)N(C[C@@]2(C(=O)O)[C@H](/C=C\C(=O)OCCF)C2(C)C)C1=O.
What is the InChIKey of trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VQNOGROKTLHWKP-SQLGAGMBSA-N. The full InChI is InChI=1S/C18H21FN2O6/c1-4-8-20-10-13(22)21(16(20)26)11-18(15(24)25)12(17(18,2)3)5-6-14(23)27-9-7-19/h1,5-6,12H,7-11H2,2-3H3,(H,24,25)/b6-5-/t12-,18+/m1/s1.
What are the key properties of trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88651240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).