(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid

C12H22N2O3 — CID 147399788

IUPAC(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@H]1CN(C(=O)CC)C[C@@]1(N)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-5-6-9-7-14(10(15)4-2)8-12(9,13)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyDONJFUQTJRQMGD-CABZTGNLSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds5

About (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid (PubChem CID 147399788) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid
PubChem CID147399788
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@H]1CN(C(=O)CC)C[C@@]1(N)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-5-6-9-7-14(10(15)4-2)8-12(9,13)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyDONJFUQTJRQMGD-CABZTGNLSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid (CID 147399788) is (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid is CCCC[C@H]1CN(C(=O)CC)C[C@@]1(N)C(=O)O.
What is the InChIKey of (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid?
The InChIKey is DONJFUQTJRQMGD-CABZTGNLSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-5-6-9-7-14(10(15)4-2)8-12(9,13)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 147399788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).