cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate

C16H19NO3 — CID 44557657

IUPACcis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(C(=O)N2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H19NO3/c1-20-15(19)16(14(18)17-9-5-6-10-17)11-13(16)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,16-/m0/s1
InChIKeyQJVKLQVDVZCVSA-BBRMVZONSA-N
MW273.33 g/mol
LogP1.96
Rot. Bonds3

About cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate (PubChem CID 44557657) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
PubChem CID44557657
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namecis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(C(=O)N2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H19NO3/c1-20-15(19)16(14(18)17-9-5-6-10-17)11-13(16)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,16-/m0/s1
InChIKeyQJVKLQVDVZCVSA-BBRMVZONSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.96
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 (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate (CID 44557657) is cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(C(=O)N2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is QJVKLQVDVZCVSA-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-15(19)16(14(18)17-9-5-6-10-17)11-13(16)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 44557657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).