tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate

C16H23NO5 — CID 159678975

IUPACtert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate
SMILESCc1cccc(OCC(O)CNC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C16H23NO5/c1-11-6-5-7-14(13(11)9-18)21-10-12(19)8-17-15(20)22-16(2,3)4/h5-7,9,12,19H,8,10H2,1-4H3,(H,17,20)
InChIKeyMUYYFOVZQQQJAI-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.07
Rot. Bonds6

About tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate

tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate (PubChem CID 159678975) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate
PubChem CID159678975
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nametert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate
SMILESCc1cccc(OCC(O)CNC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C16H23NO5/c1-11-6-5-7-14(13(11)9-18)21-10-12(19)8-17-15(20)22-16(2,3)4/h5-7,9,12,19H,8,10H2,1-4H3,(H,17,20)
InChIKeyMUYYFOVZQQQJAI-UHFFFAOYSA-N
XLogP2.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate
CID 175231637
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate
CID 166518407
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-2-methylbenzamide
CID 84562345
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
CID 102134444
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
N-[2-hydroxy-3-(2-methylphenoxy)propyl]heptanamide
CID 84564095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate (CID 159678975) is tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate is Cc1cccc(OCC(O)CNC(=O)OC(C)(C)C)c1C=O.
What is the InChIKey of tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate?
The InChIKey is MUYYFOVZQQQJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11-6-5-7-14(13(11)9-18)21-10-12(19)8-17-15(20)22-16(2,3)4/h5-7,9,12,19H,8,10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate?
tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate has a molecular weight of 309.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 159678975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).