(3S)-3-phenylpyrrolidine-1-carbaldehyde

C11H13NO — CID 175059746

IUPAC(3S)-3-phenylpyrrolidine-1-carbaldehyde
SMILESO=CN1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C11H13NO/c13-9-12-7-6-11(8-12)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t11-/m1/s1
InChIKeyCXAGMEOCMLHUOP-LLVKDONJSA-N
MW175.23 g/mol
LogP1.63
Rot. Bonds2

About (3S)-3-phenylpyrrolidine-1-carbaldehyde

(3S)-3-phenylpyrrolidine-1-carbaldehyde (PubChem CID 175059746) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (3S)-3-phenylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-phenylpyrrolidine-1-carbaldehyde
PubChem CID175059746
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(3S)-3-phenylpyrrolidine-1-carbaldehyde
SMILESO=CN1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C11H13NO/c13-9-12-7-6-11(8-12)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t11-/m1/s1
InChIKeyCXAGMEOCMLHUOP-LLVKDONJSA-N
XLogP1.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-ylpyrrolidine-1-carbaldehyde
CID 89171027
3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175289207
3-(2-benzylphenyl)pyrrolidine-1-carbaldehyde
CID 12804798
3-(1H-pyrazol-4-yl)pyrrolidine-1-carbaldehyde
CID 91576936
1-bromo-4-phenylpiperidine
CID 89020756
3-phenylpyrrolidine-1-sulfonamide
CID 112687850
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
(3R)-3-phenyl-1-prop-2-enylpyrrolidine
CID 1414729
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
1-(3-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62131428
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylpyrrolidine-1-carbaldehyde?
The IUPAC name of (3S)-3-phenylpyrrolidine-1-carbaldehyde (CID 175059746) is (3S)-3-phenylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3S)-3-phenylpyrrolidine-1-carbaldehyde?
The canonical SMILES for (3S)-3-phenylpyrrolidine-1-carbaldehyde is O=CN1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of (3S)-3-phenylpyrrolidine-1-carbaldehyde?
The InChIKey is CXAGMEOCMLHUOP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO/c13-9-12-7-6-11(8-12)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t11-/m1/s1.
What are the key properties of (3S)-3-phenylpyrrolidine-1-carbaldehyde?
(3S)-3-phenylpyrrolidine-1-carbaldehyde has a molecular weight of 175.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175059746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).