tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate

C17H25NO4 — CID 70242201

IUPACtert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
SMILESCCCC(=O)Cc1ccc(NC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C17H25NO4/c1-6-7-13(19)10-12-8-9-14(15(11-12)21-5)18-16(20)22-17(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,18,20)
InChIKeyHMOXKFDKQJPMMW-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate

tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate (PubChem CID 70242201) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
PubChem CID70242201
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
SMILESCCCC(=O)Cc1ccc(NC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C17H25NO4/c1-6-7-13(19)10-12-8-9-14(15(11-12)21-5)18-16(20)22-17(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,18,20)
InChIKeyHMOXKFDKQJPMMW-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117477516
tert-butyl N-[2-methoxy-4-(2-methylbutylamino)phenyl]carbamate
CID 103776035
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl]carbamate
CID 117477647
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate (CID 70242201) is tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate is CCCC(=O)Cc1ccc(NC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate?
The InChIKey is HMOXKFDKQJPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-7-13(19)10-12-8-9-14(15(11-12)21-5)18-16(20)22-17(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate?
tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 3.95, 6 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-4-(2-oxopentyl)phenyl]carbamate is sourced from PubChem (CID 70242201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).