tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid

C21H30N4O5 — CID 68597524

IUPACtert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H]1CN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CCO1)C(=O)O
InChIInChI=1S/C21H30N4O5/c1-21(2,3)24(20(28)29)13-16-12-22(8-9-30-16)10-15-11-23-17(26)6-4-14-5-7-18(27)25(15)19(14)23/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,28,29)/t15-,16+/m1/s1
InChIKeyDLRBPMKQNACHEN-CVEARBPZSA-N
MW418.49 g/mol
LogP1.16
Rot. Bonds4

About tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid

tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid (PubChem CID 68597524) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid
PubChem CID68597524
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H]1CN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CCO1)C(=O)O
InChIInChI=1S/C21H30N4O5/c1-21(2,3)24(20(28)29)13-16-12-22(8-9-30-16)10-15-11-23-17(26)6-4-14-5-7-18(27)25(15)19(14)23/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,28,29)/t15-,16+/m1/s1
InChIKeyDLRBPMKQNACHEN-CVEARBPZSA-N
XLogP1.16
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid (CID 68597524) is tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid is CC(C)(C)N(C[C@@H]1CN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CCO1)C(=O)O.
What is the InChIKey of tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid?
The InChIKey is DLRBPMKQNACHEN-CVEARBPZSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)24(20(28)29)13-16-12-22(8-9-30-16)10-15-11-23-17(26)6-4-14-5-7-18(27)25(15)19(14)23/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,28,29)/t15-,16+/m1/s1.
What are the key properties of tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid?
tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid has a molecular weight of 418.49 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68597524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).