(3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde

C9H15NO3 — CID 143361887

IUPAC(3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde
SMILESCC[C@H]1C(O)CN(C=O)C1C(C)=O
InChIInChI=1S/C9H15NO3/c1-3-7-8(13)4-10(5-11)9(7)6(2)12/h5,7-9,13H,3-4H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyVKRXZRWWCFGKQQ-UEJVZZJDSA-N
MW185.22 g/mol
LogP-0.20
Rot. Bonds3

About (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde

(3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde (PubChem CID 143361887) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde
PubChem CID143361887
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde
SMILESCC[C@H]1C(O)CN(C=O)C1C(C)=O
InChIInChI=1S/C9H15NO3/c1-3-7-8(13)4-10(5-11)9(7)6(2)12/h5,7-9,13H,3-4H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyVKRXZRWWCFGKQQ-UEJVZZJDSA-N
XLogP-0.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-3-hydroxycyclopentyl)propan-2-one
CID 123791585
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
CID 138709546
2-(2-oxopropyl)azepane-1-carbaldehyde
CID 13117688
2-ethyl-4-hydroxy-3,4-dihydro-2H-pyridine-1-carbaldehyde
CID 143520524
1-[(4S)-1-ethenyl-4-ethylpyrrolidin-2-yl]ethanone
CID 89192479
1-piperidin-1-ylethanone;propanal
CID 178173122
(Z)-1-(3-hydroxyazetidin-1-yl)-2-methylpent-2-en-1-one
CID 63106217
(Z)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpent-2-en-1-one
CID 131409764
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
CID 86034685
(2R)-2-ethylpyrrolidine-1-carbaldehyde
CID 59526694
3,4-dihydroxy-1-propylpyrrolidine-2-carboxylic acid
CID 59867956

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde?
The IUPAC name of (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde (CID 143361887) is (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde?
The canonical SMILES for (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde is CC[C@H]1C(O)CN(C=O)C1C(C)=O.
What is the InChIKey of (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde?
The InChIKey is VKRXZRWWCFGKQQ-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-7-8(13)4-10(5-11)9(7)6(2)12/h5,7-9,13H,3-4H2,1-2H3/t7-,8?,9?/m0/s1.
What are the key properties of (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde?
(3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde has a molecular weight of 185.22 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-3-ethyl-4-hydroxypyrrolidine-1-carbaldehyde is sourced from PubChem (CID 143361887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).