tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate

C15H21NO4 — CID 117447984

IUPACtert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
SMILESCOc1ccc(CCC=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-12-10-11(6-5-9-17)7-8-13(12)19-4/h7-10H,5-6H2,1-4H3,(H,16,18)
InChIKeyHWBAZOCPAZNHFT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate

tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate (PubChem CID 117447984) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
PubChem CID117447984
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
SMILESCOc1ccc(CCC=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-12-10-11(6-5-9-17)7-8-13(12)19-4/h7-10H,5-6H2,1-4H3,(H,16,18)
InChIKeyHWBAZOCPAZNHFT-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
CID 117445984
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
CID 166419727
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate (CID 117447984) is tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate is COc1ccc(CCC=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate?
The InChIKey is HWBAZOCPAZNHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-12-10-11(6-5-9-17)7-8-13(12)19-4/h7-10H,5-6H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate?
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 3.17, 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-methoxy-5-(3-oxopropyl)phenyl]carbamate is sourced from PubChem (CID 117447984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).