2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid

C11H19NO4 — CID 142762998

IUPAC2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCCCCC1(C(=O)OC)CCCN1C(=O)O
InChIInChI=1S/C11H19NO4/c1-3-4-6-11(9(13)16-2)7-5-8-12(11)10(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyGMRXKVUEAJCXLA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.86
Rot. Bonds4

About 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid

2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 142762998) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID142762998
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCCCCC1(C(=O)OC)CCCN1C(=O)O
InChIInChI=1S/C11H19NO4/c1-3-4-6-11(9(13)16-2)7-5-8-12(11)10(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyGMRXKVUEAJCXLA-UHFFFAOYSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
(2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylic acid
CID 68708136
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-propylpiperidine-1,2-dicarboxylic acid
CID 90772513
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
methyl 2-(2-aminoethyl)-1-benzoylpyrrolidine-2-carboxylate
CID 134859974
(2R)-2-[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]ethyl]pyrrolidine-1,2-dicarboxylic acid
CID 67916668
(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 174784568
(2R)-2-[(dimethylamino)methyl]pyrrolidine-1,2-dicarboxylic acid
CID 57420331
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 142762998) is 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid is CCCCC1(C(=O)OC)CCCN1C(=O)O.
What is the InChIKey of 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is GMRXKVUEAJCXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-4-6-11(9(13)16-2)7-5-8-12(11)10(14)15/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 142762998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).