tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate

C17H21NO5 — CID 56652569

IUPACtert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate
SMILESCOc1ccc2c([C@H](C)NC(=O)OC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H21NO5/c1-10(18-16(20)23-17(2,3)4)13-9-15(19)22-14-8-11(21-5)6-7-12(13)14/h6-10H,1-5H3,(H,18,20)/t10-/m0/s1
InChIKeyAASVTCJGWAQBID-JTQLQIEISA-N
MW319.36 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate (PubChem CID 56652569) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate
PubChem CID56652569
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate
SMILESCOc1ccc2c([C@H](C)NC(=O)OC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H21NO5/c1-10(18-16(20)23-17(2,3)4)13-9-15(19)22-14-8-11(21-5)6-7-12(13)14/h6-10H,1-5H3,(H,18,20)/t10-/m0/s1
InChIKeyAASVTCJGWAQBID-JTQLQIEISA-N
XLogP3.39
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate (CID 56652569) is tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate is COc1ccc2c([C@H](C)NC(=O)OC(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate?
The InChIKey is AASVTCJGWAQBID-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(18-16(20)23-17(2,3)4)13-9-15(19)22-14-8-11(21-5)6-7-12(13)14/h6-10H,1-5H3,(H,18,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(7-methoxy-2-oxochromen-4-yl)ethyl]carbamate is sourced from PubChem (CID 56652569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).