[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid

C20H28N6O10S — CID 67266220

IUPAC[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)n2cc3c(n2)C(CNC(=O)O)N2CC3N(OS(=O)(=O)O)C2=O)CC1
InChIInChI=1S/C20H28N6O10S/c1-20(2,3)35-19(31)23-6-4-11(5-7-23)16(27)25-9-12-14-10-24(18(30)26(14)36-37(32,33)34)13(15(12)22-25)8-21-17(28)29/h9,11,13-14,21H,4-8,10H2,1-3H3,(H,28,29)(H,32,33,34)
InChIKeyAFAJWPGARKMYGH-UHFFFAOYSA-N
MW544.54 g/mol
LogP1.01
Rot. Bonds5

About [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid

[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid (PubChem CID 67266220) has the molecular formula C20H28N6O10S and a molecular weight of 544.54 g/mol. Its IUPAC name is [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid
PubChem CID67266220
Molecular FormulaC20H28N6O10S
Molecular Weight544.54 g/mol
Exact Mass544.16
IUPAC Name[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)n2cc3c(n2)C(CNC(=O)O)N2CC3N(OS(=O)(=O)O)C2=O)CC1
InChIInChI=1S/C20H28N6O10S/c1-20(2,3)35-19(31)23-6-4-11(5-7-23)16(27)25-9-12-14-10-24(18(30)26(14)36-37(32,33)34)13(15(12)22-25)8-21-17(28)29/h9,11,13-14,21H,4-8,10H2,1-3H3,(H,28,29)(H,32,33,34)
InChIKeyAFAJWPGARKMYGH-UHFFFAOYSA-N
XLogP1.01
TPSA200.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 86693936
tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate
CID 146585762
[(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
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl piperidine-1-carboxylate;[(2S)-2-(formamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144643534
tert-butyl (3R)-3-[[[(2R,5S)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 71285542
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 90423088
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 168687203

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid?
The IUPAC name of [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid (CID 67266220) is [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid.
What is the SMILES notation for [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid?
The canonical SMILES for [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid is CC(C)(C)OC(=O)N1CCC(C(=O)n2cc3c(n2)C(CNC(=O)O)N2CC3N(OS(=O)(=O)O)C2=O)CC1.
What is the InChIKey of [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid?
The InChIKey is AFAJWPGARKMYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O10S/c1-20(2,3)35-19(31)23-6-4-11(5-7-23)16(27)25-9-12-14-10-24(18(30)26(14)36-37(32,33)34)13(15(12)22-25)8-21-17(28)29/h9,11,13-14,21H,4-8,10H2,1-3H3,(H,28,29)(H,32,33,34).
What are the key properties of [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid?
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid has a molecular weight of 544.54 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid is sourced from PubChem (CID 67266220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).