1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid

C16H19NO4 — CID 82537977

IUPAC1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C16H19NO4/c18-14(19)13-3-1-10-17(13)12-6-4-11(5-7-12)16(15(20)21)8-2-9-16/h4-7,13H,1-3,8-10H2,(H,18,19)(H,20,21)
InChIKeyCYTRGOBWXZCABI-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.25
Rot. Bonds4

About 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid

1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 82537977) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID82537977
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C16H19NO4/c18-14(19)13-3-1-10-17(13)12-6-4-11(5-7-12)16(15(20)21)8-2-9-16/h4-7,13H,1-3,8-10H2,(H,18,19)(H,20,21)
InChIKeyCYTRGOBWXZCABI-UHFFFAOYSA-N
XLogP2.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid (CID 82537977) is 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ccc(C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CYTRGOBWXZCABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14(19)13-3-1-10-17(13)12-6-4-11(5-7-12)16(15(20)21)8-2-9-16/h4-7,13H,1-3,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid?
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82537977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).