tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate

C16H23NO5 — CID 166045337

IUPACtert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
SMILESCOCOc1ccc(CCNC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(19)17-8-7-12-5-6-14(21-11-20-4)13(9-12)10-18/h5-6,9-10H,7-8,11H2,1-4H3,(H,17,19)
InChIKeyVVXUDXCXCYTEEZ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.55
Rot. Bonds7

About tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate

tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate (PubChem CID 166045337) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
PubChem CID166045337
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nametert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
SMILESCOCOc1ccc(CCNC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(19)17-8-7-12-5-6-14(21-11-20-4)13(9-12)10-18/h5-6,9-10H,7-8,11H2,1-4H3,(H,17,19)
InChIKeyVVXUDXCXCYTEEZ-UHFFFAOYSA-N
XLogP2.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-[2-[3-(diethylaminomethyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166114646
tert-butyl N-[2-[4-(methoxymethoxy)-3-tributylstannylphenyl]ethyl]carbamate
CID 44518721
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
CID 172603546
tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
CID 175150532
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate (CID 166045337) is tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate is COCOc1ccc(CCNC(=O)OC(C)(C)C)cc1C=O.
What is the InChIKey of tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate?
The InChIKey is VVXUDXCXCYTEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(19)17-8-7-12-5-6-14(21-11-20-4)13(9-12)10-18/h5-6,9-10H,7-8,11H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate has a molecular weight of 309.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 166045337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).