tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate

C20H27N5O5 — CID 142565117

IUPACtert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate
SMILESCCc1cc2nc3c(c(=O)n2[nH]1)CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C20H27N5O5/c1-5-12-8-15-21-16-14(17(26)25(15)22-12)10-23(18(16)27)9-13-11-29-7-6-24(13)19(28)30-20(2,3)4/h8,13,22H,5-7,9-11H2,1-4H3/t13-/m1/s1
InChIKeyQRCLIZSRQSUSHS-CYBMUJFWSA-N
MW417.47 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate (PubChem CID 142565117) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate
PubChem CID142565117
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Nametert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate
SMILESCCc1cc2nc3c(c(=O)n2[nH]1)CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C20H27N5O5/c1-5-12-8-15-21-16-14(17(26)25(15)22-12)10-23(18(16)27)9-13-11-29-7-6-24(13)19(28)30-20(2,3)4/h8,13,22H,5-7,9-11H2,1-4H3/t13-/m1/s1
InChIKeyQRCLIZSRQSUSHS-CYBMUJFWSA-N
XLogP1.18
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

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tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
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3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
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tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
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tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate
CID 166768019
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate (CID 142565117) is tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate is CCc1cc2nc3c(c(=O)n2[nH]1)CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C3=O.
What is the InChIKey of tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate?
The InChIKey is QRCLIZSRQSUSHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-5-12-8-15-21-16-14(17(26)25(15)22-12)10-23(18(16)27)9-13-11-29-7-6-24(13)19(28)30-20(2,3)4/h8,13,22H,5-7,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 142565117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).