(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid

C18H26Br2N2O5 — CID 170168839

IUPAC(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid
SMILESCC1C[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](CC[C@H]2C(=O)O)[C@@H]2C1C2(Br)Br
InChIInChI=1S/C18H26Br2N2O5/c1-8-7-9(21-16(26)27-17(2,3)4)14(23)22-10(5-6-11(22)15(24)25)13-12(8)18(13,19)20/h8-13H,5-7H2,1-4H3,(H,21,26)(H,24,25)/t8?,9-,10+,11-,12?,13+/m0/s1
InChIKeyYXLGWNUPUHCURY-DJRDOVHKSA-N
MW510.22 g/mol
LogP3.10
Rot. Bonds2

About (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid

(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid (PubChem CID 170168839) has the molecular formula C18H26Br2N2O5 and a molecular weight of 510.22 g/mol. Its IUPAC name is (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid
PubChem CID170168839
Molecular FormulaC18H26Br2N2O5
Molecular Weight510.22 g/mol
Exact Mass508.02
IUPAC Name(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid
SMILESCC1C[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](CC[C@H]2C(=O)O)[C@@H]2C1C2(Br)Br
InChIInChI=1S/C18H26Br2N2O5/c1-8-7-9(21-16(26)27-17(2,3)4)14(23)22-10(5-6-11(22)15(24)25)13-12(8)18(13,19)20/h8-13H,5-7H2,1-4H3,(H,21,26)(H,24,25)/t8?,9-,10+,11-,12?,13+/m0/s1
InChIKeyYXLGWNUPUHCURY-DJRDOVHKSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid with MolForge

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 174051563
(5S,8S,10aR)-3-(2-fluoroacetyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790115
methyl (1S,3S,6S,8aS)-1-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10783470
methyl (1R,3S,6S,8aS)-1-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10716108
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
methyl (1R,3R,5S,7S,10S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-4-oxa-9-azatricyclo[7.3.0.03,5]dodecane-10-carboxylate
CID 168981725
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074
(5S,8S,10aR)-3-(cyclohexylcarbamoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790368
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentane-1-carboxylic acid
CID 117272613

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid?
The IUPAC name of (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid (CID 170168839) is (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid.
What is the SMILES notation for (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid?
The canonical SMILES for (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid is CC1C[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](CC[C@H]2C(=O)O)[C@@H]2C1C2(Br)Br.
What is the InChIKey of (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid?
The InChIKey is YXLGWNUPUHCURY-DJRDOVHKSA-N. The full InChI is InChI=1S/C18H26Br2N2O5/c1-8-7-9(21-16(26)27-17(2,3)4)14(23)22-10(5-6-11(22)15(24)25)13-12(8)18(13,19)20/h8-13H,5-7H2,1-4H3,(H,21,26)(H,24,25)/t8?,9-,10+,11-,12?,13+/m0/s1.
What are the key properties of (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid?
(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid has a molecular weight of 510.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid is sourced from PubChem (CID 170168839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).