(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H20N2O4 — CID 81171783

IUPAC(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCC1(CC(=O)N2CC(O)C[C@H]2C(=O)O)CCC1
InChIInChI=1S/C12H20N2O4/c13-7-12(2-1-3-12)5-10(16)14-6-8(15)4-9(14)11(17)18/h8-9,15H,1-7,13H2,(H,17,18)/t8?,9-/m0/s1
InChIKeyLEZNRQYDIPVCKR-GKAPJAKFSA-N
MW256.30 g/mol
LogP-0.45
Rot. Bonds4

About (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 81171783) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID81171783
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCC1(CC(=O)N2CC(O)C[C@H]2C(=O)O)CCC1
InChIInChI=1S/C12H20N2O4/c13-7-12(2-1-3-12)5-10(16)14-6-8(15)4-9(14)11(17)18/h8-9,15H,1-7,13H2,(H,17,18)/t8?,9-/m0/s1
InChIKeyLEZNRQYDIPVCKR-GKAPJAKFSA-N
XLogP-0.45
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 81171783) is (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is NCC1(CC(=O)N2CC(O)C[C@H]2C(=O)O)CCC1.
What is the InChIKey of (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LEZNRQYDIPVCKR-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N2O4/c13-7-12(2-1-3-12)5-10(16)14-6-8(15)4-9(14)11(17)18/h8-9,15H,1-7,13H2,(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81171783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).