trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid

C12H18O6 — CID 168800648

IUPACtrans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18O6/c1-12(2,3)18-11(17)6-4-7(9(13)14)8(5-6)10(15)16/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKeyRMPBHXXEKGVAGB-HTQZYQBOSA-N
MW258.27 g/mol
LogP1.14
Rot. Bonds3

About trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid

trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid (PubChem CID 168800648) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
PubChem CID168800648
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18O6/c1-12(2,3)18-11(17)6-4-7(9(13)14)8(5-6)10(15)16/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKeyRMPBHXXEKGVAGB-HTQZYQBOSA-N
XLogP1.14
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
CID 138570703
cis-(1R,4S)-4-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 146437976
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate
CID 171748856
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
CID 18953003
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid (CID 168800648) is trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid is CC(C)(C)OC(=O)C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid?
The InChIKey is RMPBHXXEKGVAGB-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2,3)18-11(17)6-4-7(9(13)14)8(5-6)10(15)16/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid?
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid is sourced from PubChem (CID 168800648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).