4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde

C19H43N3O3 — CID 165393789

IUPAC4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde
SMILESCC.CCC.CN.CNC(CC1CC1)C(O)C=O.O=CC1CCCN1
InChIInChI=1S/C8H15NO2.C5H9NO.C3H8.C2H6.CH5N/c1-9-7(8(11)5-10)4-6-2-3-6;7-4-5-2-1-3-6-5;1-3-2;2*1-2/h5-9,11H,2-4H2,1H3;4-6H,1-3H2;3H2,1-2H3;1-2H3;2H2,1H3
InChIKeyCWRKUXYPXGOFQS-UHFFFAOYSA-N
MW361.57 g/mol
LogP1.89
Rot. Bonds6

About 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde

4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde (PubChem CID 165393789) has the molecular formula C19H43N3O3 and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde
PubChem CID165393789
Molecular FormulaC19H43N3O3
Molecular Weight361.57 g/mol
Exact Mass361.33
IUPAC Name4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde
SMILESCC.CCC.CN.CNC(CC1CC1)C(O)C=O.O=CC1CCCN1
InChIInChI=1S/C8H15NO2.C5H9NO.C3H8.C2H6.CH5N/c1-9-7(8(11)5-10)4-6-2-3-6;7-4-5-2-1-3-6-5;1-3-2;2*1-2/h5-9,11H,2-4H2,1H3;4-6H,1-3H2;3H2,1-2H3;1-2H3;2H2,1H3
InChIKeyCWRKUXYPXGOFQS-UHFFFAOYSA-N
XLogP1.89
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 142116174

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde?
The IUPAC name of 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde (CID 165393789) is 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde is CC.CCC.CN.CNC(CC1CC1)C(O)C=O.O=CC1CCCN1.
What is the InChIKey of 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde?
The InChIKey is CWRKUXYPXGOFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C5H9NO.C3H8.C2H6.CH5N/c1-9-7(8(11)5-10)4-6-2-3-6;7-4-5-2-1-3-6-5;1-3-2;2*1-2/h5-9,11H,2-4H2,1H3;4-6H,1-3H2;3H2,1-2H3;1-2H3;2H2,1H3.
What are the key properties of 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde?
4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde has a molecular weight of 361.57 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-hydroxy-3-(methylamino)butanal;ethane;methanamine;propane;pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 165393789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).