tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C14H26INO4 — CID 87766982

IUPACtert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)CCCC(I)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26INO4/c1-13(2,3)19-11(17)9-7-8-10(15)16-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)
InChIKeyRPXCQLRWNCNSEM-UHFFFAOYSA-N
MW399.27 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 87766982) has the molecular formula C14H26INO4 and a molecular weight of 399.27 g/mol. Its IUPAC name is tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID87766982
Molecular FormulaC14H26INO4
Molecular Weight399.27 g/mol
Exact Mass399.09
IUPAC Nametert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)CCCC(I)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26INO4/c1-13(2,3)19-11(17)9-7-8-10(15)16-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)
InChIKeyRPXCQLRWNCNSEM-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11313733
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl pentanedioate
CID 3016405
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301
tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate
CID 134394103
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
ditert-butyl 5-methylsulfanylnonanedioate
CID 165078943
tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
CID 11739040
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 87766982) is tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)CCCC(I)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is RPXCQLRWNCNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO4/c1-13(2,3)19-11(17)9-7-8-10(15)16-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18).
What are the key properties of tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 399.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 87766982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).