methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate

C9H15NO2 — CID 123730106

IUPACmethyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate
SMILESCC=C[C@@H]1CC[C@@H](C(=O)OC)N1
InChIInChI=1S/C9H15NO2/c1-3-4-7-5-6-8(10-7)9(11)12-2/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyUHNIXDYVQJHYQF-SFYZADRCSA-N
MW169.22 g/mol
LogP0.86
Rot. Bonds2

About methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate

methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate (PubChem CID 123730106) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate
PubChem CID123730106
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate
SMILESCC=C[C@@H]1CC[C@@H](C(=O)OC)N1
InChIInChI=1S/C9H15NO2/c1-3-4-7-5-6-8(10-7)9(11)12-2/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyUHNIXDYVQJHYQF-SFYZADRCSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,5S)-5-prop-1-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate (CID 123730106) is methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate is CC=C[C@@H]1CC[C@@H](C(=O)OC)N1.
What is the InChIKey of methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate?
The InChIKey is UHNIXDYVQJHYQF-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-7-5-6-8(10-7)9(11)12-2/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate?
methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123730106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).