methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate

C12H20N2O2 — CID 62743944

IUPACmethyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1CCCC1C#N)C(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)11(12(15)16-3)14-10-6-4-5-9(10)7-13/h8-11,14H,4-6H2,1-3H3
InChIKeyIGGDHJQSBZUWIT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate

methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate (PubChem CID 62743944) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate
PubChem CID62743944
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1CCCC1C#N)C(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)11(12(15)16-3)14-10-6-4-5-9(10)7-13/h8-11,14H,4-6H2,1-3H3
InChIKeyIGGDHJQSBZUWIT-UHFFFAOYSA-N
XLogP1.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate (CID 62743944) is methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate is COC(=O)C(NC1CCCC1C#N)C(C)C.
What is the InChIKey of methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate?
The InChIKey is IGGDHJQSBZUWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)11(12(15)16-3)14-10-6-4-5-9(10)7-13/h8-11,14H,4-6H2,1-3H3.
What are the key properties of methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate?
methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate has a molecular weight of 224.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate is sourced from PubChem (CID 62743944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).