2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid

C11H18N2O2 — CID 65495894

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCC1(CC#N)CC1)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(2)9(10(14)15)13-7-11(3-4-11)5-6-12/h8-9,13H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyVRDFJTFEWPRPMD-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.38
Rot. Bonds6

About 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid

2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid (PubChem CID 65495894) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid
PubChem CID65495894
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCC1(CC#N)CC1)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(2)9(10(14)15)13-7-11(3-4-11)5-6-12/h8-9,13H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyVRDFJTFEWPRPMD-UHFFFAOYSA-N
XLogP1.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid (CID 65495894) is 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid is CC(C)C(NCC1(CC#N)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid?
The InChIKey is VRDFJTFEWPRPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(2)9(10(14)15)13-7-11(3-4-11)5-6-12/h8-9,13H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid?
2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 65495894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).