(iodoamino)methyl 2-methylpentanoate

C7H14INO2 — CID 170254350

IUPAC(iodoamino)methyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCNI
InChIInChI=1S/C7H14INO2/c1-3-4-6(2)7(10)11-5-9-8/h6,9H,3-5H2,1-2H3
InChIKeyZQQRTRRPAFGJTO-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.86
Rot. Bonds5

About (iodoamino)methyl 2-methylpentanoate

(iodoamino)methyl 2-methylpentanoate (PubChem CID 170254350) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is (iodoamino)methyl 2-methylpentanoate.

Molecular Properties

Compound Name(iodoamino)methyl 2-methylpentanoate
PubChem CID170254350
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Name(iodoamino)methyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCNI
InChIInChI=1S/C7H14INO2/c1-3-4-6(2)7(10)11-5-9-8/h6,9H,3-5H2,1-2H3
InChIKeyZQQRTRRPAFGJTO-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
propyl 2-methylhexanoate
CID 15464658
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
ethyl 2-methylhexanoate
CID 12714009
(2S)-2-(iodoamino)pentanoic acid
CID 175707899
2-methylpentanehydrazide
CID 43183484
propyl 3-amino-2-methylpropanoate
CID 54192704
(2S)-N-ethoxy-2-methylpentanamide
CID 90228672
(6S)-4,6-dimethylnonan-5-one
CID 177467625
2-methyl-1-oxo-1-(sulfinatoamino)oxypentane
CID 57021720
[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate
CID 88990613

Frequently Asked Questions

What is the IUPAC name of (iodoamino)methyl 2-methylpentanoate?
The IUPAC name of (iodoamino)methyl 2-methylpentanoate (CID 170254350) is (iodoamino)methyl 2-methylpentanoate.
What is the SMILES notation for (iodoamino)methyl 2-methylpentanoate?
The canonical SMILES for (iodoamino)methyl 2-methylpentanoate is CCCC(C)C(=O)OCNI.
What is the InChIKey of (iodoamino)methyl 2-methylpentanoate?
The InChIKey is ZQQRTRRPAFGJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO2/c1-3-4-6(2)7(10)11-5-9-8/h6,9H,3-5H2,1-2H3.
What are the key properties of (iodoamino)methyl 2-methylpentanoate?
(iodoamino)methyl 2-methylpentanoate has a molecular weight of 271.10 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (iodoamino)methyl 2-methylpentanoate is sourced from PubChem (CID 170254350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).