trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid

C9H14O4 — CID 121455557

IUPACtrans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@]1(C)CC[C@H](C(=O)O)C1
InChIInChI=1S/C9H14O4/c1-9(8(12)13-2)4-3-6(5-9)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)/t6-,9+/m0/s1
InChIKeyXTJLBCADNSILAC-IMTBSYHQSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds2

About trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid (PubChem CID 121455557) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
PubChem CID121455557
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametrans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@]1(C)CC[C@H](C(=O)O)C1
InChIInChI=1S/C9H14O4/c1-9(8(12)13-2)4-3-6(5-9)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)/t6-,9+/m0/s1
InChIKeyXTJLBCADNSILAC-IMTBSYHQSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid (CID 121455557) is trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid is COC(=O)[C@]1(C)CC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is XTJLBCADNSILAC-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(8(12)13-2)4-3-6(5-9)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)/t6-,9+/m0/s1.
What are the key properties of trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).