tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate

C21H29NO4 — CID 57022198

IUPACtert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate
SMILESC=CC[C@@H]1CCc2cc(OCCCNC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C21H29NO4/c1-5-7-15-8-9-16-14-17(10-11-18(16)19(15)23)25-13-6-12-22-20(24)26-21(2,3)4/h5,10-11,14-15H,1,6-9,12-13H2,2-4H3,(H,22,24)/t15-/m1/s1
InChIKeyXYDIQTLHTXCYIB-OAHLLOKOSA-N
MW359.47 g/mol
LogP4.30
Rot. Bonds7

About tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate (PubChem CID 57022198) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate
PubChem CID57022198
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate
SMILESC=CC[C@@H]1CCc2cc(OCCCNC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C21H29NO4/c1-5-7-15-8-9-16-14-17(10-11-18(16)19(15)23)25-13-6-12-22-20(24)26-21(2,3)4/h5,10-11,14-15H,1,6-9,12-13H2,2-4H3,(H,22,24)/t15-/m1/s1
InChIKeyXYDIQTLHTXCYIB-OAHLLOKOSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate with MolForge

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Related Compounds

2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 18462638
tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
CID 177252002
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 23377814
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
2-[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxo-1H-quinolin-3-yl]acetic acid
CID 18462565
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
5-pent-4-enoxy-2,3-dihydroinden-1-one
CID 104986130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate (CID 57022198) is tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate is C=CC[C@@H]1CCc2cc(OCCCNC(=O)OC(C)(C)C)ccc2C1=O.
What is the InChIKey of tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate?
The InChIKey is XYDIQTLHTXCYIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-7-15-8-9-16-14-17(10-11-18(16)19(15)23)25-13-6-12-22-20(24)26-21(2,3)4/h5,10-11,14-15H,1,6-9,12-13H2,2-4H3,(H,22,24)/t15-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate?
tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate is sourced from PubChem (CID 57022198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).