tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate

C13H26INO2 — CID 88586039

IUPACtert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
SMILESCC[C@H](C)CC[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26INO2/c1-6-10(2)7-8-11(9-14)15-12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyYMGJQKVFGKVILH-QWRGUYRKSA-N
MW355.26 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate

tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate (PubChem CID 88586039) has the molecular formula C13H26INO2 and a molecular weight of 355.26 g/mol. Its IUPAC name is tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
PubChem CID88586039
Molecular FormulaC13H26INO2
Molecular Weight355.26 g/mol
Exact Mass355.10
IUPAC Nametert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
SMILESCC[C@H](C)CC[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26INO2/c1-6-10(2)7-8-11(9-14)15-12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyYMGJQKVFGKVILH-QWRGUYRKSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(1-iodopentan-2-yl)carbamate
CID 130004386
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 11784266
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate (CID 88586039) is tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate is CC[C@H](C)CC[C@@H](CI)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate?
The InChIKey is YMGJQKVFGKVILH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26INO2/c1-6-10(2)7-8-11(9-14)15-12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate?
tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate has a molecular weight of 355.26 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate is sourced from PubChem (CID 88586039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).