benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate

C18H19NO5 — CID 174257808

IUPACbenzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate
SMILESO.O=C=NC(CCO)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4.H2O/c20-12-11-16(19-13-21)18(22)23-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h1-10,16-17,20H,11-12H2;1H2
InChIKeyONTGIWGUPRELQC-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.58
Rot. Bonds7

About benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate

benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate (PubChem CID 174257808) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate.

Molecular Properties

Compound Namebenzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate
PubChem CID174257808
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namebenzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate
SMILESO.O=C=NC(CCO)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4.H2O/c20-12-11-16(19-13-21)18(22)23-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h1-10,16-17,20H,11-12H2;1H2
InChIKeyONTGIWGUPRELQC-UHFFFAOYSA-N
XLogP1.58
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl (2R)-3-cyano-2-phenylpropanoate
CID 166439913
benzhydryl 2,2-dichloroacetate
CID 102144827
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl 2-bromopentanoate
CID 19603754
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl 1-hydroxycyclopropane-1-carboxylate
CID 125496378
benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
CID 18965030
benzhydryl (2S)-2-bromopropanoate
CID 124603852
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
CID 141033083

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate?
The IUPAC name of benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate (CID 174257808) is benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate.
What is the SMILES notation for benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate?
The canonical SMILES for benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate is O.O=C=NC(CCO)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate?
The InChIKey is ONTGIWGUPRELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.H2O/c20-12-11-16(19-13-21)18(22)23-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h1-10,16-17,20H,11-12H2;1H2.
What are the key properties of benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate?
benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate has a molecular weight of 329.35 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate is sourced from PubChem (CID 174257808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).