tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate

C17H31IN2O3 — CID 102307441

IUPACtert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C(C)C)[C@@H](CI)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31IN2O3/c1-10(2)8-12-15(21)19-14(11(3)4)13(9-18)20(12)16(22)23-17(5,6)7/h10-14H,8-9H2,1-7H3,(H,19,21)/t12-,13+,14-/m0/s1
InChIKeyCMJJIONXWKDAJR-MJBXVCDLSA-N
MW438.35 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate

tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate (PubChem CID 102307441) has the molecular formula C17H31IN2O3 and a molecular weight of 438.35 g/mol. Its IUPAC name is tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate
PubChem CID102307441
Molecular FormulaC17H31IN2O3
Molecular Weight438.35 g/mol
Exact Mass438.14
IUPAC Nametert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C(C)C)[C@@H](CI)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31IN2O3/c1-10(2)8-12-15(21)19-14(11(3)4)13(9-18)20(12)16(22)23-17(5,6)7/h10-14H,8-9H2,1-7H3,(H,19,21)/t12-,13+,14-/m0/s1
InChIKeyCMJJIONXWKDAJR-MJBXVCDLSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate
CID 134242401
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 139059102
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl 3-(2-hydroxypropyl)-5-methylmorpholine-4-carboxylate
CID 116685532
tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315705
tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
CID 67789885
tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589221
tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 130003338
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate (CID 102307441) is tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate is CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)[C@@H](CI)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is CMJJIONXWKDAJR-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H31IN2O3/c1-10(2)8-12-15(21)19-14(11(3)4)13(9-18)20(12)16(22)23-17(5,6)7/h10-14H,8-9H2,1-7H3,(H,19,21)/t12-,13+,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 438.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,6S)-2-(iodomethyl)-6-(2-methylpropyl)-5-oxo-3-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 102307441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).