(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid

C13H15NO4 — CID 90217678

IUPAC(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESO=C[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)O
InChIInChI=1S/C13H15NO4/c15-8-11-6-12(7-14(11)13(16)17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12H,6-7,9H2,(H,16,17)/t11-,12+/m0/s1
InChIKeyVNNYZVVBIKNKAX-NWDGAFQWSA-N
MW249.27 g/mol
LogP1.52
Rot. Bonds4

About (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid

(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid (PubChem CID 90217678) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
PubChem CID90217678
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESO=C[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)O
InChIInChI=1S/C13H15NO4/c15-8-11-6-12(7-14(11)13(16)17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12H,6-7,9H2,(H,16,17)/t11-,12+/m0/s1
InChIKeyVNNYZVVBIKNKAX-NWDGAFQWSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.52
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

butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156500442
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
CID 22393499
CID 22393499
4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928693
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 25419301
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid (CID 90217678) is (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid is O=C[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The InChIKey is VNNYZVVBIKNKAX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO4/c15-8-11-6-12(7-14(11)13(16)17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12H,6-7,9H2,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90217678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).