tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate

C10H17ClN2O3 — CID 89192007

IUPACtert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(Cl)=NO
InChIInChI=1S/C10H17ClN2O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyJTAJZIACJJWQCT-SSDOTTSWSA-N
MW248.71 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate (PubChem CID 89192007) has the molecular formula C10H17ClN2O3 and a molecular weight of 248.71 g/mol. Its IUPAC name is tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate
PubChem CID89192007
Molecular FormulaC10H17ClN2O3
Molecular Weight248.71 g/mol
Exact Mass248.09
IUPAC Nametert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(Cl)=NO
InChIInChI=1S/C10H17ClN2O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyJTAJZIACJJWQCT-SSDOTTSWSA-N
XLogP2.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate (CID 89192007) is tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(Cl)=NO.
What is the InChIKey of tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is JTAJZIACJJWQCT-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17ClN2O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 248.71 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89192007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).