methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate

C12H16Cl3NO5 — CID 139090185

IUPACmethyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H16Cl3NO5/c1-11(2)20-7-5(9(17)19-3)4-6(8(7)21-11)16-10(18)12(13,14)15/h5-8H,4H2,1-3H3,(H,16,18)/t5-,6+,7+,8-/m1/s1
InChIKeyACCVDGZJTYIKAJ-VGRMVHKJSA-N
MW360.62 g/mol
LogP1.55
Rot. Bonds2

About methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate

methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate (PubChem CID 139090185) has the molecular formula C12H16Cl3NO5 and a molecular weight of 360.62 g/mol. Its IUPAC name is methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate
PubChem CID139090185
Molecular FormulaC12H16Cl3NO5
Molecular Weight360.62 g/mol
Exact Mass359.01
IUPAC Namemethyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H16Cl3NO5/c1-11(2)20-7-5(9(17)19-3)4-6(8(7)21-11)16-10(18)12(13,14)15/h5-8H,4H2,1-3H3,(H,16,18)/t5-,6+,7+,8-/m1/s1
InChIKeyACCVDGZJTYIKAJ-VGRMVHKJSA-N
XLogP1.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.62
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270
methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
CID 135028157
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 70808967
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
[(4aR,6R,7R,8R,8aS)-6-acetyloxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102595806
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
CID 76833271

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate?
The IUPAC name of methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate (CID 139090185) is methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate?
The canonical SMILES for methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate?
The InChIKey is ACCVDGZJTYIKAJ-VGRMVHKJSA-N. The full InChI is InChI=1S/C12H16Cl3NO5/c1-11(2)20-7-5(9(17)19-3)4-6(8(7)21-11)16-10(18)12(13,14)15/h5-8H,4H2,1-3H3,(H,16,18)/t5-,6+,7+,8-/m1/s1.
What are the key properties of methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate?
methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate has a molecular weight of 360.62 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 139090185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).