tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide

C29H37INO2P — CID 19380951

IUPACtert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide
SMILESCC(C)(C)OC(=O)N1CCCCC1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C19H18P.C10H19NO2.HI/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-10(2,3)13-9(12)11-7-5-4-6-8-11;/h2-16H,1H3;4-8H2,1-3H3;1H/q+1;;/p-1
InChIKeyVQQNIEVRURBWTA-UHFFFAOYSA-M
MW589.50 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide

tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide (PubChem CID 19380951) has the molecular formula C29H37INO2P and a molecular weight of 589.50 g/mol. Its IUPAC name is tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide.

Molecular Properties

Compound Nametert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide
PubChem CID19380951
Molecular FormulaC29H37INO2P
Molecular Weight589.50 g/mol
Exact Mass589.16
IUPAC Nametert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide
SMILESCC(C)(C)OC(=O)N1CCCCC1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C19H18P.C10H19NO2.HI/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-10(2,3)13-9(12)11-7-5-4-6-8-11;/h2-16H,1H3;4-8H2,1-3H3;1H/q+1;;/p-1
InChIKeyVQQNIEVRURBWTA-UHFFFAOYSA-M
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-(-)-N-BOC-4-Diphenylphosphino-2-diphenylphosphinomethyl-pyrrolidine
CID 10209545
tert-Butyl (S)-2-((diphenylphosphanyl)methyl)pyrrolidine-1-carboxylate
CID 15083816
Tert-butyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 4428041
(2S,4S)-2-(Diphenylphosphinomethyl)-4-(dicyclohexylphosphino)-N-(t-butoxycarbonyl)pyrrolidine
CID 11731422
(2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)ethyl)triphenylphosphonium iodide
CID 21180692
Tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate
CID 85298166
(3-t-Butoxycarbonyl-3-azabicyclo[3.3.1]non-9-yl)triphenylphosphonium iodide
CID 129744281
Tert-butyl 2-(2-(bromotriphenyl-l5-phosphaneyl)ethyl)pyrrolidine-1-carboxylate
CID 156025044
CID 164666502
CID 164666502
Tert-butyl 4-[[iodo(triphenyl)-lambda5-phosphanyl]oxymethyl]piperidine-1-carboxylate
CID 164666503
Tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 4643313
(2R,4R)-N-Tert-butoxycarbonyl-4-(dicyclohexylphosphino)-2-[(diphenylphosphino)methyl]pyrrolidine
CID 13665153

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide?
The IUPAC name of tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide (CID 19380951) is tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide.
What is the SMILES notation for tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide?
The canonical SMILES for tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide is CC(C)(C)OC(=O)N1CCCCC1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide?
The InChIKey is VQQNIEVRURBWTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18P.C10H19NO2.HI/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-10(2,3)13-9(12)11-7-5-4-6-8-11;/h2-16H,1H3;4-8H2,1-3H3;1H/q+1;;/p-1.
What are the key properties of tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide?
tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide has a molecular weight of 589.50 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide is sourced from PubChem (CID 19380951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).