trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate

C13H20N2O3 — CID 70339710

IUPACtrans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(C(=O)OC)N(C)C(=O)C1CCCN1
InChIInChI=1S/C13H20N2O3/c1-4-9-8-13(9,12(17)18-3)15(2)11(16)10-6-5-7-14-10/h4,9-10,14H,1,5-8H2,2-3H3/t9-,10?,13-/m1/s1
InChIKeyCIVHAWQQTINQSC-NDAPUWOLSA-N
MW252.31 g/mol
LogP0.31
Rot. Bonds4

About trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate (PubChem CID 70339710) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate
PubChem CID70339710
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametrans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(C(=O)OC)N(C)C(=O)C1CCCN1
InChIInChI=1S/C13H20N2O3/c1-4-9-8-13(9,12(17)18-3)15(2)11(16)10-6-5-7-14-10/h4,9-10,14H,1,5-8H2,2-3H3/t9-,10?,13-/m1/s1
InChIKeyCIVHAWQQTINQSC-NDAPUWOLSA-N
XLogP0.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate (CID 70339710) is trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@@]1(C(=O)OC)N(C)C(=O)C1CCCN1.
What is the InChIKey of trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate?
The InChIKey is CIVHAWQQTINQSC-NDAPUWOLSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-9-8-13(9,12(17)18-3)15(2)11(16)10-6-5-7-14-10/h4,9-10,14H,1,5-8H2,2-3H3/t9-,10?,13-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 70339710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).