propyl (2S)-2-isocyanatopropanoate

C7H11NO3 — CID 165446416

IUPACpropyl (2S)-2-isocyanatopropanoate
SMILESCCCOC(=O)[C@H](C)N=C=O
InChIInChI=1S/C7H11NO3/c1-3-4-11-7(10)6(2)8-5-9/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyQHVLCOWDGCCMRF-LURJTMIESA-N
MW157.17 g/mol
LogP0.66
Rot. Bonds4

About propyl (2S)-2-isocyanatopropanoate

propyl (2S)-2-isocyanatopropanoate (PubChem CID 165446416) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is propyl (2S)-2-isocyanatopropanoate.

Molecular Properties

Compound Namepropyl (2S)-2-isocyanatopropanoate
PubChem CID165446416
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namepropyl (2S)-2-isocyanatopropanoate
SMILESCCCOC(=O)[C@H](C)N=C=O
InChIInChI=1S/C7H11NO3/c1-3-4-11-7(10)6(2)8-5-9/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyQHVLCOWDGCCMRF-LURJTMIESA-N
XLogP0.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.66
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

propyl 2-isocyanatopropanoate
CID 87128241
isocyanatomethyl 2-isocyanatopropanoate;methane
CID 160637378
butyl 2-isocyanato-3-methylbutanoate
CID 89171487
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230
ethyl (2S,3S)-2-isocyanato-3-methylpentanoate
CID 28505664
propyl 3-amino-2-methylpropanoate
CID 54192704
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl 2-chloro-3-methylbutanoate
CID 139690083
propyl 2-(chlorophosphanylamino)propanoate
CID 144766666

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-isocyanatopropanoate?
The IUPAC name of propyl (2S)-2-isocyanatopropanoate (CID 165446416) is propyl (2S)-2-isocyanatopropanoate.
What is the SMILES notation for propyl (2S)-2-isocyanatopropanoate?
The canonical SMILES for propyl (2S)-2-isocyanatopropanoate is CCCOC(=O)[C@H](C)N=C=O.
What is the InChIKey of propyl (2S)-2-isocyanatopropanoate?
The InChIKey is QHVLCOWDGCCMRF-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-11-7(10)6(2)8-5-9/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of propyl (2S)-2-isocyanatopropanoate?
propyl (2S)-2-isocyanatopropanoate has a molecular weight of 157.17 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-isocyanatopropanoate is sourced from PubChem (CID 165446416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).