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

C21H30N4O4 — CID 66658372

IUPACtert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H30N4O4/c1-21(2,3)25(20(28)29)15-8-10-22(11-9-15)12-16-13-23-17(26)6-4-14-5-7-18(27)24(16)19(14)23/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,28,29)/t16-/m1/s1
InChIKeyPTZHYQHZCMXFAO-MRXNPFEDSA-N
MW402.50 g/mol
LogP1.93
Rot. Bonds3

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

tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 66658372) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID66658372
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H30N4O4/c1-21(2,3)25(20(28)29)15-8-10-22(11-9-15)12-16-13-23-17(26)6-4-14-5-7-18(27)24(16)19(14)23/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,28,29)/t16-/m1/s1
InChIKeyPTZHYQHZCMXFAO-MRXNPFEDSA-N
XLogP1.93
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid (CID 66658372) is tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is PTZHYQHZCMXFAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-21(2,3)25(20(28)29)15-8-10-22(11-9-15)12-16-13-23-17(26)6-4-14-5-7-18(27)24(16)19(14)23/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,28,29)/t16-/m1/s1.
What are the key properties of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 402.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66658372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).