benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate

C15H20INO4 — CID 173256765

IUPACbenzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](C=O)N(OCI)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20INO4/c1-3-12(2)14(9-18)17(21-11-16)15(19)20-10-13-7-5-4-6-8-13/h4-9,12,14H,3,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyMQYDQEGQQHQXRB-GXTWGEPZSA-N
MW405.23 g/mol
LogP3.56
Rot. Bonds8

About benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 173256765) has the molecular formula C15H20INO4 and a molecular weight of 405.23 g/mol. Its IUPAC name is benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID173256765
Molecular FormulaC15H20INO4
Molecular Weight405.23 g/mol
Exact Mass405.04
IUPAC Namebenzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](C=O)N(OCI)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20INO4/c1-3-12(2)14(9-18)17(21-11-16)15(19)20-10-13-7-5-4-6-8-13/h4-9,12,14H,3,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyMQYDQEGQQHQXRB-GXTWGEPZSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
CID 10590691
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate
CID 74931065
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
benzyl 3,4-dimethylhexanoate
CID 123356915
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate
CID 22868379
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate
CID 91116688

Frequently Asked Questions

What is the IUPAC name of benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate (CID 173256765) is benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@@H](C=O)N(OCI)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MQYDQEGQQHQXRB-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H20INO4/c1-3-12(2)14(9-18)17(21-11-16)15(19)20-10-13-7-5-4-6-8-13/h4-9,12,14H,3,10-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 405.23 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 173256765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).