tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid

C14H19N3O7S2 — CID 69346813

IUPACtert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H]1c2sccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H19N3O7S2/c1-14(2,3)16(13(19)20)7-10-11-8(4-5-25-11)9-6-15(10)12(18)17(9)24-26(21,22)23/h4-5,9-10H,6-7H2,1-3H3,(H,19,20)(H,21,22,23)/t9-,10+/m0/s1
InChIKeyQTHIMWJKQCDPFF-VHSXEESVSA-N
MW405.45 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid

tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid (PubChem CID 69346813) has the molecular formula C14H19N3O7S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
PubChem CID69346813
Molecular FormulaC14H19N3O7S2
Molecular Weight405.45 g/mol
Exact Mass405.07
IUPAC Nametert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H]1c2sccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H19N3O7S2/c1-14(2,3)16(13(19)20)7-10-11-8(4-5-25-11)9-6-15(10)12(18)17(9)24-26(21,22)23/h4-5,9-10H,6-7H2,1-3H3,(H,19,20)(H,21,22,23)/t9-,10+/m0/s1
InChIKeyQTHIMWJKQCDPFF-VHSXEESVSA-N
XLogP2.09
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid with MolForge

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Related Compounds

[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 69345943
[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 123916415
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69372324
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
CID 162464758
[(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 142708263
[(2R,5S)-2-ethyl-4,7-dioxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134371607
[(1R,7S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 45376531
sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172850555
[(1S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90883114
[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 67265824

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid (CID 69346813) is tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid is CC(C)(C)N(C[C@@H]1c2sccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)O.
What is the InChIKey of tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid?
The InChIKey is QTHIMWJKQCDPFF-VHSXEESVSA-N. The full InChI is InChI=1S/C14H19N3O7S2/c1-14(2,3)16(13(19)20)7-10-11-8(4-5-25-11)9-6-15(10)12(18)17(9)24-26(21,22)23/h4-5,9-10H,6-7H2,1-3H3,(H,19,20)(H,21,22,23)/t9-,10+/m0/s1.
What are the key properties of tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid?
tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid has a molecular weight of 405.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid is sourced from PubChem (CID 69346813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).