(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde

C11H17NO — CID 89264959

IUPAC(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde
SMILESC=C1C(CC)[C@H]1N1CCC[C@H]1C=O
InChIInChI=1S/C11H17NO/c1-3-10-8(2)11(10)12-6-4-5-9(12)7-13/h7,9-11H,2-6H2,1H3/t9-,10?,11-/m0/s1
InChIKeyWJDJQHYVANLDBM-JRUYECLLSA-N
MW179.26 g/mol
LogP1.61
Rot. Bonds3

About (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde (PubChem CID 89264959) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde
PubChem CID89264959
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde
SMILESC=C1C(CC)[C@H]1N1CCC[C@H]1C=O
InChIInChI=1S/C11H17NO/c1-3-10-8(2)11(10)12-6-4-5-9(12)7-13/h7,9-11H,2-6H2,1H3/t9-,10?,11-/m0/s1
InChIKeyWJDJQHYVANLDBM-JRUYECLLSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde (CID 89264959) is (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde is C=C1C(CC)[C@H]1N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde?
The InChIKey is WJDJQHYVANLDBM-JRUYECLLSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-10-8(2)11(10)12-6-4-5-9(12)7-13/h7,9-11H,2-6H2,1H3/t9-,10?,11-/m0/s1.
What are the key properties of (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89264959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).