cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate

C16H18FNO3 — CID 135001113

IUPACcis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(=O)N2CCCC2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-21-15(20)16(14(19)18-8-2-3-9-18)10-13(16)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyHSOVVUJPJWLCCG-CZUORRHYSA-N
MW291.32 g/mol
LogP2.09
Rot. Bonds3

About cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate (PubChem CID 135001113) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
PubChem CID135001113
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namecis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(=O)N2CCCC2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-21-15(20)16(14(19)18-8-2-3-9-18)10-13(16)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyHSOVVUJPJWLCCG-CZUORRHYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate (CID 135001113) is cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(C(=O)N2CCCC2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is HSOVVUJPJWLCCG-CZUORRHYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-21-15(20)16(14(19)18-8-2-3-9-18)10-13(16)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-,16-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135001113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).