[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene

C15H17NO2 — CID 10610250

IUPAC[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene
SMILESC#C[C@H]([C@H](C)N=C=O)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-15(12(2)16-11-17)13(3)18-10-14-8-6-5-7-9-14/h1,5-9,12-13,15H,10H2,2-3H3/t12-,13+,15+/m0/s1
InChIKeyPLDQROWKXMCYAY-GZBFAFLISA-N
MW243.31 g/mol
LogP2.57
Rot. Bonds6

About [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene

[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene (PubChem CID 10610250) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene
PubChem CID10610250
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene
SMILESC#C[C@H]([C@H](C)N=C=O)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-15(12(2)16-11-17)13(3)18-10-14-8-6-5-7-9-14/h1,5-9,12-13,15H,10H2,2-3H3/t12-,13+,15+/m0/s1
InChIKeyPLDQROWKXMCYAY-GZBFAFLISA-N
XLogP2.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
CID 130942712
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(1R)-1-phenylmethoxyprop-2-ynyl]benzene
CID 177433534
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid
CID 70609834
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
CID 141033083
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene?
The IUPAC name of [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene (CID 10610250) is [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene is C#C[C@H]([C@H](C)N=C=O)[C@@H](C)OCc1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene?
The InChIKey is PLDQROWKXMCYAY-GZBFAFLISA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-15(12(2)16-11-17)13(3)18-10-14-8-6-5-7-9-14/h1,5-9,12-13,15H,10H2,2-3H3/t12-,13+,15+/m0/s1.
What are the key properties of [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene?
[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene has a molecular weight of 243.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene is sourced from PubChem (CID 10610250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).