tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate

C16H23NO5 — CID 163564266

IUPACtert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
SMILESCOc1cc(C=O)cc(C)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-11-8-12(10-18)9-13(20-5)14(11)21-7-6-17-15(19)22-16(2,3)4/h8-10H,6-7H2,1-5H3,(H,17,19)
InChIKeyFTVZBFPVHFHWJQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate

tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate (PubChem CID 163564266) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
PubChem CID163564266
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nametert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
SMILESCOc1cc(C=O)cc(C)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-11-8-12(10-18)9-13(20-5)14(11)21-7-6-17-15(19)22-16(2,3)4/h8-10H,6-7H2,1-5H3,(H,17,19)
InChIKeyFTVZBFPVHFHWJQ-UHFFFAOYSA-N
XLogP2.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
CID 66613197
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
methyl (E)-3-[4-(2-aminoethoxy)-3-methoxy-5-methylphenyl]prop-2-enoate
CID 58170806
tert-butyl N-[3-[4-formyl-2,6-bis(hex-5-ynoxy)phenyl]propyl]carbamate;methoxymethane
CID 144789343
3-methoxy-4-(methoxymethoxy)-5-methylbenzaldehyde
CID 89120820
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate (CID 163564266) is tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate is COc1cc(C=O)cc(C)c1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate?
The InChIKey is FTVZBFPVHFHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11-8-12(10-18)9-13(20-5)14(11)21-7-6-17-15(19)22-16(2,3)4/h8-10H,6-7H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate has a molecular weight of 309.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate is sourced from PubChem (CID 163564266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).