tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate

C20H27NO5 — CID 54461269

IUPACtert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate
SMILESCc1c(C)c2ccc(OCCCNC(=O)OC(C)(C)C)c(C)c2oc1=O
InChIInChI=1S/C20H27NO5/c1-12-13(2)18(22)25-17-14(3)16(9-8-15(12)17)24-11-7-10-21-19(23)26-20(4,5)6/h8-9H,7,10-11H2,1-6H3,(H,21,23)
InChIKeyXBUFWMGBBLLFRT-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate

tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate (PubChem CID 54461269) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate
PubChem CID54461269
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate
SMILESCc1c(C)c2ccc(OCCCNC(=O)OC(C)(C)C)c(C)c2oc1=O
InChIInChI=1S/C20H27NO5/c1-12-13(2)18(22)25-17-14(3)16(9-8-15(12)17)24-11-7-10-21-19(23)26-20(4,5)6/h8-9H,7,10-11H2,1-6H3,(H,21,23)
InChIKeyXBUFWMGBBLLFRT-UHFFFAOYSA-N
XLogP4.01
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl 2-methylprop-2-enoate
CID 21251863
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate (CID 54461269) is tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate is Cc1c(C)c2ccc(OCCCNC(=O)OC(C)(C)C)c(C)c2oc1=O.
What is the InChIKey of tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate?
The InChIKey is XBUFWMGBBLLFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12-13(2)18(22)25-17-14(3)16(9-8-15(12)17)24-11-7-10-21-19(23)26-20(4,5)6/h8-9H,7,10-11H2,1-6H3,(H,21,23).
What are the key properties of tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate?
tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropyl]carbamate is sourced from PubChem (CID 54461269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).