tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate

C17H20N2O4 — CID 131744780

IUPACtert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
SMILESCOc1ccc2ccc(=O)n3c2c1[C@H](NC(=O)OC(C)(C)C)C3
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)18-11-9-19-13(20)8-6-10-5-7-12(22-4)14(11)15(10)19/h5-8,11H,9H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyKKQDCVDKRBBJLB-LLVKDONJSA-N
MW316.36 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate

tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate (PubChem CID 131744780) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
PubChem CID131744780
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
SMILESCOc1ccc2ccc(=O)n3c2c1[C@H](NC(=O)OC(C)(C)C)C3
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)18-11-9-19-13(20)8-6-10-5-7-12(22-4)14(11)15(10)19/h5-8,11H,9H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyKKQDCVDKRBBJLB-LLVKDONJSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)carbamic acid
CID 118556725
tert-butyl N-(7,8-dimethoxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 70202759
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 90221121
tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
CID 90149697
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate
CID 15813286
tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate
CID 176628918
tert-butyl N-[1,3-bis(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 175099449
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[3-[(2,3,4-trimethoxybenzoyl)amino]cyclobutyl]carbamate
CID 146142219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate (CID 131744780) is tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate is COc1ccc2ccc(=O)n3c2c1[C@H](NC(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
The InChIKey is KKQDCVDKRBBJLB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)18-11-9-19-13(20)8-6-10-5-7-12(22-4)14(11)15(10)19/h5-8,11H,9H2,1-4H3,(H,18,21)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate?
tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate is sourced from PubChem (CID 131744780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).