2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate

C13H25NO2 — CID 142014971

IUPAC2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1CC[C@H](C(=O)OC)C1.CC(C)C
InChIInChI=1S/C9H15NO2.C4H10/c1-3-5-10-6-4-8(7-10)9(11)12-2;1-4(2)3/h3,8H,1,4-7H2,2H3;4H,1-3H3/t8-;/m0./s1
InChIKeyCEUGUTLTQUUFJW-QRPNPIFTSA-N
MW227.35 g/mol
LogP2.33
Rot. Bonds3

About 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate

2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 142014971) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID142014971
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1CC[C@H](C(=O)OC)C1.CC(C)C
InChIInChI=1S/C9H15NO2.C4H10/c1-3-5-10-6-4-8(7-10)9(11)12-2;1-4(2)3/h3,8H,1,4-7H2,2H3;4H,1-3H3/t8-;/m0./s1
InChIKeyCEUGUTLTQUUFJW-QRPNPIFTSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
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 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate (CID 142014971) is 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate is C=CCN1CC[C@H](C(=O)OC)C1.CC(C)C.
What is the InChIKey of 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is CEUGUTLTQUUFJW-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H15NO2.C4H10/c1-3-5-10-6-4-8(7-10)9(11)12-2;1-4(2)3/h3,8H,1,4-7H2,2H3;4H,1-3H3/t8-;/m0./s1.
What are the key properties of 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate?
2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;methyl (3S)-1-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 142014971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).