(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde

C9H17NO — CID 89079851

IUPAC(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde
SMILESCC[C@@H](C)N1CCC[C@H]1C=O
InChIInChI=1S/C9H17NO/c1-3-8(2)10-6-4-5-9(10)7-11/h7-9H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyLDIWXVDWEQDZCZ-BDAKNGLRSA-N
MW155.24 g/mol
LogP1.45
Rot. Bonds3

About (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde

(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde (PubChem CID 89079851) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde
PubChem CID89079851
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde
SMILESCC[C@@H](C)N1CCC[C@H]1C=O
InChIInChI=1S/C9H17NO/c1-3-8(2)10-6-4-5-9(10)7-11/h7-9H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyLDIWXVDWEQDZCZ-BDAKNGLRSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde (CID 89079851) is (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde is CC[C@@H](C)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde?
The InChIKey is LDIWXVDWEQDZCZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-8(2)10-6-4-5-9(10)7-11/h7-9H,3-6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde has a molecular weight of 155.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89079851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).