2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid

C14H17NO4 — CID 174208737

IUPAC2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESCC1CC(OCc2ccccc2)C(C=O)N1C(=O)O
InChIInChI=1S/C14H17NO4/c1-10-7-13(12(8-16)15(10)14(17)18)19-9-11-5-3-2-4-6-11/h2-6,8,10,12-13H,7,9H2,1H3,(H,17,18)
InChIKeyBYPCCNOJDNGRLJ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.91
Rot. Bonds4

About 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid

2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid (PubChem CID 174208737) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
PubChem CID174208737
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESCC1CC(OCc2ccccc2)C(C=O)N1C(=O)O
InChIInChI=1S/C14H17NO4/c1-10-7-13(12(8-16)15(10)14(17)18)19-9-11-5-3-2-4-6-11/h2-6,8,10,12-13H,7,9H2,1H3,(H,17,18)
InChIKeyBYPCCNOJDNGRLJ-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.91
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

benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
2-(hydroxymethyl)-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 175740726
2-[5-hydroxy-2-(hydroxymethyl)-3-phenylmethoxycyclopentyl]acetic acid
CID 21496336
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
(1R,3R,4S)-3-methyl-4-phenylmethoxycyclopentan-1-ol
CID 134527646

Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid (CID 174208737) is 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid is CC1CC(OCc2ccccc2)C(C=O)N1C(=O)O.
What is the InChIKey of 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid?
The InChIKey is BYPCCNOJDNGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-7-13(12(8-16)15(10)14(17)18)19-9-11-5-3-2-4-6-11/h2-6,8,10,12-13H,7,9H2,1H3,(H,17,18).
What are the key properties of 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid?
2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174208737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).