(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate

C15H21NO3 — CID 142014962

IUPAC(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
SMILESCCOC=O.O=C[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO.C3H6O2/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11;1-2-5-3-4/h1-5,10,12H,6-9H2;3H,2H2,1H3/t12-;/m0./s1
InChIKeyXVJWMMWBSLYLLV-YDALLXLXSA-N
MW263.34 g/mol
LogP1.89
Rot. Bonds5

About (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate

(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate (PubChem CID 142014962) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate.

Molecular Properties

Compound Name(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
PubChem CID142014962
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
SMILESCCOC=O.O=C[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO.C3H6O2/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11;1-2-5-3-4/h1-5,10,12H,6-9H2;3H,2H2,1H3/t12-;/m0./s1
InChIKeyXVJWMMWBSLYLLV-YDALLXLXSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
1-benzylazepane-3-carbaldehyde
CID 83910081
1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate
CID 142014928
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
1-benzyl-N-ethoxypyrrolidin-3-amine
CID 82709325
1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169
4-benzyl-1-ethylpiperazine-2-carbaldehyde
CID 174607288
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde
CID 102548691
1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 174367188

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate?
The IUPAC name of (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate (CID 142014962) is (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate.
What is the SMILES notation for (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate?
The canonical SMILES for (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate is CCOC=O.O=C[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate?
The InChIKey is XVJWMMWBSLYLLV-YDALLXLXSA-N. The full InChI is InChI=1S/C12H15NO.C3H6O2/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11;1-2-5-3-4/h1-5,10,12H,6-9H2;3H,2H2,1H3/t12-;/m0./s1.
What are the key properties of (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate?
(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate has a molecular weight of 263.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate is sourced from PubChem (CID 142014962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).