ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol

C19H32ClNO6 — CID 174956567

IUPACethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol
SMILESCCCNC(CCO)C(=O)O.CCOC(=O)Cl.OCCCc1ccccc1
InChIInChI=1S/C9H12O.C7H15NO3.C3H5ClO2/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-8-6(3-5-9)7(10)11;1-2-6-3(4)5/h1-3,5-6,10H,4,7-8H2;6,8-9H,2-5H2,1H3,(H,10,11);2H2,1H3
InChIKeyHBXNYYAHRWKMIY-UHFFFAOYSA-N
MW405.92 g/mol
LogP2.81
Rot. Bonds10

About ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol

ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol (PubChem CID 174956567) has the molecular formula C19H32ClNO6 and a molecular weight of 405.92 g/mol. Its IUPAC name is ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol.

Molecular Properties

Compound Nameethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol
PubChem CID174956567
Molecular FormulaC19H32ClNO6
Molecular Weight405.92 g/mol
Exact Mass405.19
IUPAC Nameethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol
SMILESCCCNC(CCO)C(=O)O.CCOC(=O)Cl.OCCCc1ccccc1
InChIInChI=1S/C9H12O.C7H15NO3.C3H5ClO2/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-8-6(3-5-9)7(10)11;1-2-6-3(4)5/h1-3,5-6,10H,4,7-8H2;6,8-9H,2-5H2,1H3,(H,10,11);2H2,1H3
InChIKeyHBXNYYAHRWKMIY-UHFFFAOYSA-N
XLogP2.81
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
CID 174963682
benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
CID 172732914
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
azane;4-hydroxy-2-(propylamino)butanoic acid;hydrate;hydrochloride
CID 174910345
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine
CID 174939925

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol?
The IUPAC name of ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol (CID 174956567) is ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol.
What is the SMILES notation for ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol?
The canonical SMILES for ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol is CCCNC(CCO)C(=O)O.CCOC(=O)Cl.OCCCc1ccccc1.
What is the InChIKey of ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol?
The InChIKey is HBXNYYAHRWKMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C7H15NO3.C3H5ClO2/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-8-6(3-5-9)7(10)11;1-2-6-3(4)5/h1-3,5-6,10H,4,7-8H2;6,8-9H,2-5H2,1H3,(H,10,11);2H2,1H3.
What are the key properties of ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol?
ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol has a molecular weight of 405.92 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol is sourced from PubChem (CID 174956567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).