benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate

C13H16INO3 — CID 170047674

IUPACbenzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@@](C)(CI)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16INO3/c1-10(16)13(2,9-14)15-12(17)18-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyOEFBLTQGMMKIDJ-CYBMUJFWSA-N
MW361.18 g/mol
LogP2.70
Rot. Bonds5

About benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate (PubChem CID 170047674) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
PubChem CID170047674
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Namebenzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@@](C)(CI)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16INO3/c1-10(16)13(2,9-14)15-12(17)18-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyOEFBLTQGMMKIDJ-CYBMUJFWSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.70
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

methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate (CID 170047674) is benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate is CC(=O)[C@@](C)(CI)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate?
The InChIKey is OEFBLTQGMMKIDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16INO3/c1-10(16)13(2,9-14)15-12(17)18-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,17)/t13-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate has a molecular weight of 361.18 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170047674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).