methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate

C13H16Cl3NO3 — CID 135028157

IUPACmethyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1CCC=C2CC[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]21
InChIInChI=1S/C13H16Cl3NO3/c1-20-11(18)8-4-2-3-7-5-6-9(10(7)8)17-12(19)13(14,15)16/h3,8-10H,2,4-6H2,1H3,(H,17,19)/t8-,9+,10+/m0/s1
InChIKeyLOXVRSAZZMIBLB-IVZWLZJFSA-N
MW340.63 g/mol
LogP2.76
Rot. Bonds2

About methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate

methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate (PubChem CID 135028157) has the molecular formula C13H16Cl3NO3 and a molecular weight of 340.63 g/mol. Its IUPAC name is methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
PubChem CID135028157
Molecular FormulaC13H16Cl3NO3
Molecular Weight340.63 g/mol
Exact Mass339.02
IUPAC Namemethyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1CCC=C2CC[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]21
InChIInChI=1S/C13H16Cl3NO3/c1-20-11(18)8-4-2-3-7-5-6-9(10(7)8)17-12(19)13(14,15)16/h3,8-10H,2,4-6H2,1H3,(H,17,19)/t8-,9+,10+/m0/s1
InChIKeyLOXVRSAZZMIBLB-IVZWLZJFSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,2-trichloro-N-[(1R,2S,3R)-2,3-dihydroxycyclopentyl]acetamide
CID 101055873
methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate
CID 98105361
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
methyl (1S,2S,3S)-2-(cyclopenten-1-yl)-3-ethenylcyclopropane-1-carboxylate
CID 102145096
dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 10890380
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
CID 13152938

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate (CID 135028157) is methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@H]1CCC=C2CC[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]21.
What is the InChIKey of methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The InChIKey is LOXVRSAZZMIBLB-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H16Cl3NO3/c1-20-11(18)8-4-2-3-7-5-6-9(10(7)8)17-12(19)13(14,15)16/h3,8-10H,2,4-6H2,1H3,(H,17,19)/t8-,9+,10+/m0/s1.
What are the key properties of methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate has a molecular weight of 340.63 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,4S)-3-[(2,2,2-trichloroacetyl)amino]-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 135028157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).