(3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid

C11H22N3O3+ — CID 67354977

IUPAC(3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CC[C@@H](CC(=O)NN)C1
InChIInChI=1S/C11H21N3O3/c1-11(2,3)14(10(16)17)5-4-8(7-14)6-9(15)13-12/h8H,4-7,12H2,1-3H3,(H-,13,15,16,17)/p+1/t8-,14?/m0/s1
InChIKeyKNDBHHQUUGPICA-BVVIDWAXSA-O
MW244.31 g/mol
LogP0.68
Rot. Bonds2

About (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 67354977) has the molecular formula C11H22N3O3+ and a molecular weight of 244.31 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID67354977
Molecular FormulaC11H22N3O3+
Molecular Weight244.31 g/mol
Exact Mass244.17
IUPAC Name(3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CC[C@@H](CC(=O)NN)C1
InChIInChI=1S/C11H21N3O3/c1-11(2,3)14(10(16)17)5-4-8(7-14)6-9(15)13-12/h8H,4-7,12H2,1-3H3,(H-,13,15,16,17)/p+1/t8-,14?/m0/s1
InChIKeyKNDBHHQUUGPICA-BVVIDWAXSA-O
XLogP0.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid (CID 67354977) is (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CC[C@@H](CC(=O)NN)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KNDBHHQUUGPICA-BVVIDWAXSA-O. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)14(10(16)17)5-4-8(7-14)6-9(15)13-12/h8H,4-7,12H2,1-3H3,(H-,13,15,16,17)/p+1/t8-,14?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-(2-hydrazinyl-2-oxoethyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 67354977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).