tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate

C20H28N2O6 — CID 53254437

IUPACtert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
SMILESCc1ccc2c(c1)N(OC(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H28N2O6/c1-12-8-9-13-11-14(21-17(24)26-19(2,3)4)16(23)22(15(13)10-12)28-18(25)27-20(5,6)7/h8-10,14H,11H2,1-7H3,(H,21,24)/t14-/m0/s1
InChIKeyIKNVCRWCLDCBTG-AWEZNQCLSA-N
MW392.45 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate

tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate (PubChem CID 53254437) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
PubChem CID53254437
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
SMILESCc1ccc2c(c1)N(OC(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H28N2O6/c1-12-8-9-13-11-14(21-17(24)26-19(2,3)4)16(23)22(15(13)10-12)28-18(25)27-20(5,6)7/h8-10,14H,11H2,1-7H3,(H,21,24)/t14-/m0/s1
InChIKeyIKNVCRWCLDCBTG-AWEZNQCLSA-N
XLogP3.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate?
The IUPAC name of tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate (CID 53254437) is tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate is Cc1ccc2c(c1)N(OC(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate?
The InChIKey is IKNVCRWCLDCBTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12-8-9-13-11-14(21-17(24)26-19(2,3)4)16(23)22(15(13)10-12)28-18(25)27-20(5,6)7/h8-10,14H,11H2,1-7H3,(H,21,24)/t14-/m0/s1.
What are the key properties of tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate?
tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate has a molecular weight of 392.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate is sourced from PubChem (CID 53254437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).