2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid

C12H22N2O4 — CID 112626820

IUPAC2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)N1CCC(CO)C1
InChIInChI=1S/C12H22N2O4/c1-3-9(2)14(7-11(16)17)12(18)13-5-4-10(6-13)8-15/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyPYRYGLQQJDITNX-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.61
Rot. Bonds5

About 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid

2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid (PubChem CID 112626820) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid
PubChem CID112626820
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)N1CCC(CO)C1
InChIInChI=1S/C12H22N2O4/c1-3-9(2)14(7-11(16)17)12(18)13-5-4-10(6-13)8-15/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyPYRYGLQQJDITNX-UHFFFAOYSA-N
XLogP0.61
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 102961951
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 64598633
2-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl(butan-2-yl)amino]acetic acid
CID 79943366
2-[butan-2-yl-(4-cyclopropylpiperazine-1-carbonyl)amino]acetic acid
CID 61443373
2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-methylamino]propanoic acid
CID 112626729
2-[butan-2-yl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61407553
2-ethyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 62371308
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 114875391
2-[ethyl-[4-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61195912
2-[butan-2-yl-[4-(2-methylpropyl)piperazine-1-carbonyl]amino]acetic acid
CID 62776812
2-[carboxymethyl-(3-propylpyrrolidine-1-carbonyl)amino]acetic acid
CID 113418333
2-[1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 112626827

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid (CID 112626820) is 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)N1CCC(CO)C1.
What is the InChIKey of 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid?
The InChIKey is PYRYGLQQJDITNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-9(2)14(7-11(16)17)12(18)13-5-4-10(6-13)8-15/h9-10,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid?
2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 112626820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).