tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate

C17H21NO4 — CID 135290105

IUPACtert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(Cc1cc(C=O)ccc1OC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-6-9-18(16(20)22-17(2,3)4)11-14-10-13(12-19)7-8-15(14)21-5/h1,7-8,10,12H,9,11H2,2-5H3
InChIKeyQKTGKQXTVNFVJR-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate

tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate (PubChem CID 135290105) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate
PubChem CID135290105
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(Cc1cc(C=O)ccc1OC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-6-9-18(16(20)22-17(2,3)4)11-14-10-13(12-19)7-8-15(14)21-5/h1,7-8,10,12H,9,11H2,2-5H3
InChIKeyQKTGKQXTVNFVJR-UHFFFAOYSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
CID 158412865
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
CID 169493297
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate (CID 135290105) is tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate is C#CCN(Cc1cc(C=O)ccc1OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate?
The InChIKey is QKTGKQXTVNFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-6-9-18(16(20)22-17(2,3)4)11-14-10-13(12-19)7-8-15(14)21-5/h1,7-8,10,12H,9,11H2,2-5H3.
What are the key properties of tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate?
tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate has a molecular weight of 303.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 135290105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).