methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate

C14H21N3O3 — CID 47280840

IUPACmethyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)NC2(C#N)CCCC2)C1
InChIInChI=1S/C14H21N3O3/c1-20-13(19)11-4-7-17(8-11)9-12(18)16-14(10-15)5-2-3-6-14/h11H,2-9H2,1H3,(H,16,18)
InChIKeyVHBNMFSXGGRWKH-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.43
Rot. Bonds4

About methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate

methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 47280840) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID47280840
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)NC2(C#N)CCCC2)C1
InChIInChI=1S/C14H21N3O3/c1-20-13(19)11-4-7-17(8-11)9-12(18)16-14(10-15)5-2-3-6-14/h11H,2-9H2,1H3,(H,16,18)
InChIKeyVHBNMFSXGGRWKH-UHFFFAOYSA-N
XLogP0.43
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate (CID 47280840) is methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)NC2(C#N)CCCC2)C1.
What is the InChIKey of methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is VHBNMFSXGGRWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-20-13(19)11-4-7-17(8-11)9-12(18)16-14(10-15)5-2-3-6-14/h11H,2-9H2,1H3,(H,16,18).
What are the key properties of methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 47280840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).