ethyl (2S,3S)-2-isocyanato-3-methylpentanoate

C9H15NO3 — CID 28505664

IUPACethyl (2S,3S)-2-isocyanato-3-methylpentanoate
SMILESCCOC(=O)[C@@H](N=C=O)[C@@H](C)CC
InChIInChI=1S/C9H15NO3/c1-4-7(3)8(10-6-11)9(12)13-5-2/h7-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyFCJMECDENNXWEH-YUMQZZPRSA-N
MW185.22 g/mol
LogP1.30
Rot. Bonds5

About ethyl (2S,3S)-2-isocyanato-3-methylpentanoate

ethyl (2S,3S)-2-isocyanato-3-methylpentanoate (PubChem CID 28505664) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2S,3S)-2-isocyanato-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-isocyanato-3-methylpentanoate
PubChem CID28505664
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2S,3S)-2-isocyanato-3-methylpentanoate
SMILESCCOC(=O)[C@@H](N=C=O)[C@@H](C)CC
InChIInChI=1S/C9H15NO3/c1-4-7(3)8(10-6-11)9(12)13-5-2/h7-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyFCJMECDENNXWEH-YUMQZZPRSA-N
XLogP1.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982
butyl 2-isocyanato-3-methylbutanoate
CID 89171487
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl 2-isocyanatohexanoate
CID 86762632
2-isocyanato-3-methylpentane
CID 63109842
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
propyl (2S)-2-isocyanatopropanoate
CID 165446416
propyl 2-isocyanatopropanoate
CID 87128241
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-isocyanato-3-methylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-isocyanato-3-methylpentanoate (CID 28505664) is ethyl (2S,3S)-2-isocyanato-3-methylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-isocyanato-3-methylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-isocyanato-3-methylpentanoate is CCOC(=O)[C@@H](N=C=O)[C@@H](C)CC.
What is the InChIKey of ethyl (2S,3S)-2-isocyanato-3-methylpentanoate?
The InChIKey is FCJMECDENNXWEH-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(3)8(10-6-11)9(12)13-5-2/h7-8H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-isocyanato-3-methylpentanoate?
ethyl (2S,3S)-2-isocyanato-3-methylpentanoate has a molecular weight of 185.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-isocyanato-3-methylpentanoate is sourced from PubChem (CID 28505664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).