(3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine

C12H21NO3 — CID 99612751

IUPAC(3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine
SMILESC=CCO[C@H]1CCN(CCC2OCCO2)C1
InChIInChI=1S/C12H21NO3/c1-2-7-14-11-3-5-13(10-11)6-4-12-15-8-9-16-12/h2,11-12H,1,3-10H2/t11-/m0/s1
InChIKeyFXCRSWJIZDZFLF-NSHDSACASA-N
MW227.30 g/mol
LogP1.03
Rot. Bonds6

About (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine

(3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine (PubChem CID 99612751) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine
PubChem CID99612751
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine
SMILESC=CCO[C@H]1CCN(CCC2OCCO2)C1
InChIInChI=1S/C12H21NO3/c1-2-7-14-11-3-5-13(10-11)6-4-12-15-8-9-16-12/h2,11-12H,1,3-10H2/t11-/m0/s1
InChIKeyFXCRSWJIZDZFLF-NSHDSACASA-N
XLogP1.03
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
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 (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine?
The IUPAC name of (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine (CID 99612751) is (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine.
What is the SMILES notation for (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine?
The canonical SMILES for (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine is C=CCO[C@H]1CCN(CCC2OCCO2)C1.
What is the InChIKey of (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine?
The InChIKey is FXCRSWJIZDZFLF-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-7-14-11-3-5-13(10-11)6-4-12-15-8-9-16-12/h2,11-12H,1,3-10H2/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine?
(3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine has a molecular weight of 227.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-prop-2-enoxypyrrolidine is sourced from PubChem (CID 99612751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).