(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid

C10H19N3O3 — CID 173091920

IUPAC(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(N)=NO)CCCN1C(=O)O
InChIInChI=1S/C10H19N3O3/c1-9(2,3)10(7(11)12-16)5-4-6-13(10)8(14)15/h16H,4-6H2,1-3H3,(H2,11,12)(H,14,15)/t10-/m1/s1
InChIKeyMPJTVGXYMSFCLG-SNVBAGLBSA-N
MW229.28 g/mol
LogP1.29
Rot. Bonds1

About (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid (PubChem CID 173091920) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
PubChem CID173091920
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(N)=NO)CCCN1C(=O)O
InChIInChI=1S/C10H19N3O3/c1-9(2,3)10(7(11)12-16)5-4-6-13(10)8(14)15/h16H,4-6H2,1-3H3,(H2,11,12)(H,14,15)/t10-/m1/s1
InChIKeyMPJTVGXYMSFCLG-SNVBAGLBSA-N
XLogP1.29
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 166651726
(2R)-2-(aminomethyl)-2-tert-butylpiperidine-1-carboxylic acid
CID 66593969
2-(bromomethyl)-2-tert-butylpiperidine-1-carboxylic acid
CID 172844672
(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid
CID 87333790
2-fluoropyrrolidine-1,2-dicarboxylic acid
CID 69306748
(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 67000428
(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118073765
(2S)-2-(aminomethyl)-2-ethylpyrrolidine-1-carboxylic acid
CID 134539674
1-(4-tert-butylpiperazine-1-carbonyl)-N'-hydroxycyclopentane-1-carboximidamide
CID 76921074
2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
(2S)-2-formyl-2-methylpyrrolidine-1-carboxylic acid
CID 87642357
1-(2-tert-butyl-2-methylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 176781659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid (CID 173091920) is (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(N)=NO)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is MPJTVGXYMSFCLG-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-9(2,3)10(7(11)12-16)5-4-6-13(10)8(14)15/h16H,4-6H2,1-3H3,(H2,11,12)(H,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 173091920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).