(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

C10H18N2O2 — CID 21137004

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C10H18N2O2/c1-7(2)9(11)10(14)12-5-3-4-8(12)6-13/h6-9H,3-5,11H2,1-2H3/t8-,9-/m0/s1
InChIKeyLJTQDMICJVZRDO-IUCAKERBSA-N
MW198.27 g/mol
LogP0.16
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 21137004) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
PubChem CID21137004
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C10H18N2O2/c1-7(2)9(11)10(14)12-5-3-4-8(12)6-13/h6-9H,3-5,11H2,1-2H3/t8-,9-/m0/s1
InChIKeyLJTQDMICJVZRDO-IUCAKERBSA-N
XLogP0.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 21137004) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is LJTQDMICJVZRDO-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-7(2)9(11)10(14)12-5-3-4-8(12)6-13/h6-9H,3-5,11H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 198.27 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 21137004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).