methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate

C9H15NO3 — CID 168721496

IUPACmethyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate
SMILESC=CCO[C@H]1CCN[C@@H]1C(=O)OC
InChIInChI=1S/C9H15NO3/c1-3-6-13-7-4-5-10-8(7)9(11)12-2/h3,7-8,10H,1,4-6H2,2H3/t7-,8-/m0/s1
InChIKeyXSTMHVYRYBYSCH-YUMQZZPRSA-N
MW185.22 g/mol
LogP0.09
Rot. Bonds4

About methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate

methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate (PubChem CID 168721496) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate
PubChem CID168721496
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate
SMILESC=CCO[C@H]1CCN[C@@H]1C(=O)OC
InChIInChI=1S/C9H15NO3/c1-3-6-13-7-4-5-10-8(7)9(11)12-2/h3,7-8,10H,1,4-6H2,2H3/t7-,8-/m0/s1
InChIKeyXSTMHVYRYBYSCH-YUMQZZPRSA-N
XLogP0.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.09
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 methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate (CID 168721496) is methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate is C=CCO[C@H]1CCN[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate?
The InChIKey is XSTMHVYRYBYSCH-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-6-13-7-4-5-10-8(7)9(11)12-2/h3,7-8,10H,1,4-6H2,2H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate?
methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 168721496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).