(2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid

C13H23N3O3 — CID 78967717

IUPAC(2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCCN1C1CCNCC1)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(13(18)19)15-12(17)11-3-2-8-16(11)10-4-6-14-7-5-10/h9-11,14H,2-8H2,1H3,(H,15,17)(H,18,19)/t9-,11?/m0/s1
InChIKeyACNBBEMQGRVLHA-FTNKSUMCSA-N
MW269.34 g/mol
LogP-0.21
Rot. Bonds4

About (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid

(2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 78967717) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID78967717
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCCN1C1CCNCC1)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(13(18)19)15-12(17)11-3-2-8-16(11)10-4-6-14-7-5-10/h9-11,14H,2-8H2,1H3,(H,15,17)(H,18,19)/t9-,11?/m0/s1
InChIKeyACNBBEMQGRVLHA-FTNKSUMCSA-N
XLogP-0.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 78967717) is (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid is C[C@H](NC(=O)C1CCCN1C1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is ACNBBEMQGRVLHA-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(13(18)19)15-12(17)11-3-2-8-16(11)10-4-6-14-7-5-10/h9-11,14H,2-8H2,1H3,(H,15,17)(H,18,19)/t9-,11?/m0/s1.
What are the key properties of (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
(2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 78967717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).