(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid

C14H17N3O5 — CID 119910568

IUPAC(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)CN1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O5/c1-15(10-4-6-11(7-5-10)17(21)22)13(18)9-16-8-2-3-12(16)14(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyZHSKQWKTGKLTLL-LBPRGKRZSA-N
MW307.31 g/mol
LogP1.11
Rot. Bonds5

About (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910568) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119910568
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)CN1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O5/c1-15(10-4-6-11(7-5-10)17(21)22)13(18)9-16-8-2-3-12(16)14(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyZHSKQWKTGKLTLL-LBPRGKRZSA-N
XLogP1.11
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119910568) is (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid is CN(C(=O)CN1CCC[C@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZHSKQWKTGKLTLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-15(10-4-6-11(7-5-10)17(21)22)13(18)9-16-8-2-3-12(16)14(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).