[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate

C14H17N3O4 — CID 131844741

IUPAC[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate
SMILESNCC(=O)N1CCC[C@H]1C(=O)NOC(=O)c1ccccc1
InChIInChI=1S/C14H17N3O4/c15-9-12(18)17-8-4-7-11(17)13(19)16-21-14(20)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,15H2,(H,16,19)/t11-/m0/s1
InChIKeyHHXAVVJVIZBBSF-NSHDSACASA-N
MW291.31 g/mol
LogP-0.18
Rot. Bonds3

About [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate

[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate (PubChem CID 131844741) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate.

Molecular Properties

Compound Name[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate
PubChem CID131844741
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate
SMILESNCC(=O)N1CCC[C@H]1C(=O)NOC(=O)c1ccccc1
InChIInChI=1S/C14H17N3O4/c15-9-12(18)17-8-4-7-11(17)13(19)16-21-14(20)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,15H2,(H,16,19)/t11-/m0/s1
InChIKeyHHXAVVJVIZBBSF-NSHDSACASA-N
XLogP-0.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate?
The IUPAC name of [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate (CID 131844741) is [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate.
What is the SMILES notation for [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate?
The canonical SMILES for [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate is NCC(=O)N1CCC[C@H]1C(=O)NOC(=O)c1ccccc1.
What is the InChIKey of [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate?
The InChIKey is HHXAVVJVIZBBSF-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O4/c15-9-12(18)17-8-4-7-11(17)13(19)16-21-14(20)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,15H2,(H,16,19)/t11-/m0/s1.
What are the key properties of [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate?
[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate has a molecular weight of 291.31 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate is sourced from PubChem (CID 131844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).