2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid

C11H21NO3 — CID 103249106

IUPAC2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid
SMILESCCC(CC)(CO)NC1CCC1C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-11(4-2,7-13)12-9-6-5-8(9)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)
InChIKeyPKKRWDQBGIEQNU-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.99
Rot. Bonds6

About 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid

2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid (PubChem CID 103249106) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid
PubChem CID103249106
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid
SMILESCCC(CC)(CO)NC1CCC1C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-11(4-2,7-13)12-9-6-5-8(9)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)
InChIKeyPKKRWDQBGIEQNU-UHFFFAOYSA-N
XLogP0.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid (CID 103249106) is 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid is CCC(CC)(CO)NC1CCC1C(=O)O.
What is the InChIKey of 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid?
The InChIKey is PKKRWDQBGIEQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-11(4-2,7-13)12-9-6-5-8(9)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid?
2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid has a molecular weight of 215.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pentan-3-ylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103249106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).