(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid

C11H20N2O3 — CID 5278228

IUPAC(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3/c1-3-7(4-2)10(14)13-5-8(11(15)16)9(12)6-13/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyQUNRCMDAJDSMHO-DTWKUNHWSA-N
MW228.29 g/mol
LogP0.29
Rot. Bonds4

About (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 5278228) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID5278228
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3/c1-3-7(4-2)10(14)13-5-8(11(15)16)9(12)6-13/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyQUNRCMDAJDSMHO-DTWKUNHWSA-N
XLogP0.29
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid (CID 5278228) is (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid is CCC(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QUNRCMDAJDSMHO-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7(4-2)10(14)13-5-8(11(15)16)9(12)6-13/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).