2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid

C10H17NO3 — CID 87167744

IUPAC2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C=O)CCN1C(=O)O
InChIInChI=1S/C10H17NO3/c1-10(2,3)8-7(6-12)4-5-11(8)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyZPGDCJOQBUQSDL-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.60
Rot. Bonds1

About 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid

2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid (PubChem CID 87167744) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
PubChem CID87167744
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C=O)CCN1C(=O)O
InChIInChI=1S/C10H17NO3/c1-10(2,3)8-7(6-12)4-5-11(8)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyZPGDCJOQBUQSDL-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
(2S)-2-tert-butyl-3-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
CID 176886938
2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
CID 142685319
4-(aminomethyl)-2-tert-butyl-3-methoxypiperidine-1-carboxylic acid
CID 66820004
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
CID 166745497
(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid
CID 66614397
(3S)-2-tert-butyl-3,4-dimethylpiperazine-1-carboxylic acid
CID 66936309
2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 175489037
(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 86616786
2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
CID 87973795

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid (CID 87167744) is 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid is CC(C)(C)C1C(C=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid?
The InChIKey is ZPGDCJOQBUQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)8-7(6-12)4-5-11(8)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid?
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87167744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).