tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate

C12H18N2O3 — CID 135399635

IUPACtert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate
SMILES[H]/N=C1/C(C(=O)OC(C)(C)C)=C(O)[C@@H]2CCCN12
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)8-9(15)7-5-4-6-14(7)10(8)13/h7,13,15H,4-6H2,1-3H3/b13-10-/t7-/m0/s1
InChIKeyFDXWNLLRAHVSNR-NUDOKVQDSA-N
MW238.29 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate

tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate (PubChem CID 135399635) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate
PubChem CID135399635
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate
SMILES[H]/N=C1/C(C(=O)OC(C)(C)C)=C(O)[C@@H]2CCCN12
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)8-9(15)7-5-4-6-14(7)10(8)13/h7,13,15H,4-6H2,1-3H3/b13-10-/t7-/m0/s1
InChIKeyFDXWNLLRAHVSNR-NUDOKVQDSA-N
XLogP1.60
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-imino-3-methylideneazepane-1-carboxylate
CID 142348179
ethyl 2-hydroxy-3-oxo-5,6,7,8-tetrahydropyrrolizine-1-carboxylate
CID 90336585
tert-butyl 2-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 154707076
tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(2-sulfanylidenepiperidin-1-yl)piperidine-1-carboxylate
CID 160704313
tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate
CID 177284759
tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 154968949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate?
The IUPAC name of tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate (CID 135399635) is tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate.
What is the SMILES notation for tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate?
The canonical SMILES for tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate is [H]/N=C1/C(C(=O)OC(C)(C)C)=C(O)[C@@H]2CCCN12.
What is the InChIKey of tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate?
The InChIKey is FDXWNLLRAHVSNR-NUDOKVQDSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)8-9(15)7-5-4-6-14(7)10(8)13/h7,13,15H,4-6H2,1-3H3/b13-10-/t7-/m0/s1.
What are the key properties of tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate?
tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 135399635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).