tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate

C17H29IN4O3 — CID 90461440

IUPACtert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1I
InChIInChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)19-8-9-21(4)11-13-12-22(20-15(13)18)14-7-5-6-10-24-14/h12,14H,5-11H2,1-4H3,(H,19,23)/t14-/m1/s1
InChIKeyGVQVMKJOHFYMLN-CQSZACIVSA-N
MW464.35 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate

tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate (PubChem CID 90461440) has the molecular formula C17H29IN4O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
PubChem CID90461440
Molecular FormulaC17H29IN4O3
Molecular Weight464.35 g/mol
Exact Mass464.13
IUPAC Nametert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1I
InChIInChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)19-8-9-21(4)11-13-12-22(20-15(13)18)14-7-5-6-10-24-14/h12,14H,5-11H2,1-4H3,(H,19,23)/t14-/m1/s1
InChIKeyGVQVMKJOHFYMLN-CQSZACIVSA-N
XLogP3.14
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
CID 140775204
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
CID 90461090
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate
CID 140658094
N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
CID 129210554
methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 131985935
sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 118963116
tert-butyl N-[2-[[3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undecan-2-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undecan-2-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 159073786
2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175785132
tert-butyl N-[2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 131745702
tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 118971552
tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
CID 66919283
benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90463262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate (CID 90461440) is tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1I.
What is the InChIKey of tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The InChIKey is GVQVMKJOHFYMLN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29IN4O3/c1-17(2,3)25-16(23)19-8-9-21(4)11-13-12-22(20-15(13)18)14-7-5-6-10-24-14/h12,14H,5-11H2,1-4H3,(H,19,23)/t14-/m1/s1.
What are the key properties of tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate has a molecular weight of 464.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 90461440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).