4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid

C13H17N3O4 — CID 62061522

IUPAC4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid
SMILESNCC1CCN(C(=O)Nc2ccc(C(=O)O)c(O)c2)C1
InChIInChI=1S/C13H17N3O4/c14-6-8-3-4-16(7-8)13(20)15-9-1-2-10(12(18)19)11(17)5-9/h1-2,5,8,17H,3-4,6-7,14H2,(H,15,20)(H,18,19)
InChIKeyOTLMNQDMBSITFV-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.90
Rot. Bonds3

About 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid

4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 62061522) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid
PubChem CID62061522
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid
SMILESNCC1CCN(C(=O)Nc2ccc(C(=O)O)c(O)c2)C1
InChIInChI=1S/C13H17N3O4/c14-6-8-3-4-16(7-8)13(20)15-9-1-2-10(12(18)19)11(17)5-9/h1-2,5,8,17H,3-4,6-7,14H2,(H,15,20)(H,18,19)
InChIKeyOTLMNQDMBSITFV-UHFFFAOYSA-N
XLogP0.90
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid (CID 62061522) is 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid is NCC1CCN(C(=O)Nc2ccc(C(=O)O)c(O)c2)C1.
What is the InChIKey of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid?
The InChIKey is OTLMNQDMBSITFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-6-8-3-4-16(7-8)13(20)15-9-1-2-10(12(18)19)11(17)5-9/h1-2,5,8,17H,3-4,6-7,14H2,(H,15,20)(H,18,19).
What are the key properties of 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid?
4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 62061522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).