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

C15H21NO4 — CID 175662154

IUPACtert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(CCNC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-8-7-11-5-6-13(19-4)12(9-11)10-17/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)
InChIKeyLSYBGKNRJSNGLX-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.57
Rot. Bonds5

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

tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate (PubChem CID 175662154) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
PubChem CID175662154
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(CCNC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-8-7-11-5-6-13(19-4)12(9-11)10-17/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)
InChIKeyLSYBGKNRJSNGLX-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
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-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
CID 21478970
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
tert-butyl N-[2-[3-(diethylaminomethyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166114646
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate (CID 175662154) is tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate is COc1ccc(CCNC(=O)OC(C)(C)C)cc1C=O.
What is the InChIKey of tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate?
The InChIKey is LSYBGKNRJSNGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-8-7-11-5-6-13(19-4)12(9-11)10-17/h5-6,9-10H,7-8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 175662154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).