4-cyano-3-pyrrolidin-1-ylbutanoic acid

C9H14N2O2 — CID 105440011

IUPAC4-cyano-3-pyrrolidin-1-ylbutanoic acid
SMILESN#CCC(CC(=O)O)N1CCCC1
InChIInChI=1S/C9H14N2O2/c10-4-3-8(7-9(12)13)11-5-1-2-6-11/h8H,1-3,5-7H2,(H,12,13)
InChIKeyXEXMPPMNRPDDAA-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.84
Rot. Bonds4

About 4-cyano-3-pyrrolidin-1-ylbutanoic acid

4-cyano-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 105440011) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-cyano-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-cyano-3-pyrrolidin-1-ylbutanoic acid
PubChem CID105440011
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-cyano-3-pyrrolidin-1-ylbutanoic acid
SMILESN#CCC(CC(=O)O)N1CCCC1
InChIInChI=1S/C9H14N2O2/c10-4-3-8(7-9(12)13)11-5-1-2-6-11/h8H,1-3,5-7H2,(H,12,13)
InChIKeyXEXMPPMNRPDDAA-UHFFFAOYSA-N
XLogP0.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 4-cyano-3-pyrrolidin-1-ylbutanoic acid (CID 105440011) is 4-cyano-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 4-cyano-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 4-cyano-3-pyrrolidin-1-ylbutanoic acid is N#CCC(CC(=O)O)N1CCCC1.
What is the InChIKey of 4-cyano-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is XEXMPPMNRPDDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-3-8(7-9(12)13)11-5-1-2-6-11/h8H,1-3,5-7H2,(H,12,13).
What are the key properties of 4-cyano-3-pyrrolidin-1-ylbutanoic acid?
4-cyano-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 182.22 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 105440011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).