ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate

C9H17IO3 — CID 11779530

IUPACethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate
SMILESCCOC(=O)[C@](C)(OC)[C@H](I)CC
InChIInChI=1S/C9H17IO3/c1-5-7(10)9(3,12-4)8(11)13-6-2/h7H,5-6H2,1-4H3/t7-,9-/m1/s1
InChIKeyNKLPQDAMDCQZLR-VXNVDRBHSA-N
MW300.14 g/mol
LogP2.17
Rot. Bonds5

About ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate

ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate (PubChem CID 11779530) has the molecular formula C9H17IO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate
PubChem CID11779530
Molecular FormulaC9H17IO3
Molecular Weight300.14 g/mol
Exact Mass300.02
IUPAC Nameethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate
SMILESCCOC(=O)[C@](C)(OC)[C@H](I)CC
InChIInChI=1S/C9H17IO3/c1-5-7(10)9(3,12-4)8(11)13-6-2/h7H,5-6H2,1-4H3/t7-,9-/m1/s1
InChIKeyNKLPQDAMDCQZLR-VXNVDRBHSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
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

ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
diethyl 2-(1-methoxypropyl)-2-methylpropanedioate
CID 131855392
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
CID 118201125
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate?
The IUPAC name of ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate (CID 11779530) is ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate?
The canonical SMILES for ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate is CCOC(=O)[C@](C)(OC)[C@H](I)CC.
What is the InChIKey of ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate?
The InChIKey is NKLPQDAMDCQZLR-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H17IO3/c1-5-7(10)9(3,12-4)8(11)13-6-2/h7H,5-6H2,1-4H3/t7-,9-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate?
ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate has a molecular weight of 300.14 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate is sourced from PubChem (CID 11779530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).