1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate

C15H24N2O3 — CID 86806107

IUPAC1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate
SMILESCCC(CC#N)OC(=O)CC(C)NC(=O)C1CCCC1
InChIInChI=1S/C15H24N2O3/c1-3-13(8-9-16)20-14(18)10-11(2)17-15(19)12-6-4-5-7-12/h11-13H,3-8,10H2,1-2H3,(H,17,19)
InChIKeyBJFADJGUWHSFAC-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.31
Rot. Bonds7

About 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate

1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate (PubChem CID 86806107) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate.

Molecular Properties

Compound Name1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate
PubChem CID86806107
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate
SMILESCCC(CC#N)OC(=O)CC(C)NC(=O)C1CCCC1
InChIInChI=1S/C15H24N2O3/c1-3-13(8-9-16)20-14(18)10-11(2)17-15(19)12-6-4-5-7-12/h11-13H,3-8,10H2,1-2H3,(H,17,19)
InChIKeyBJFADJGUWHSFAC-UHFFFAOYSA-N
XLogP2.31
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate?
The IUPAC name of 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate (CID 86806107) is 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate.
What is the SMILES notation for 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate?
The canonical SMILES for 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate is CCC(CC#N)OC(=O)CC(C)NC(=O)C1CCCC1.
What is the InChIKey of 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate?
The InChIKey is BJFADJGUWHSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-13(8-9-16)20-14(18)10-11(2)17-15(19)12-6-4-5-7-12/h11-13H,3-8,10H2,1-2H3,(H,17,19).
What are the key properties of 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate?
1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate has a molecular weight of 280.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobutan-2-yl 3-(cyclopentanecarbonylamino)butanoate is sourced from PubChem (CID 86806107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).