cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate

C11H14O5-2 — CID 7054438

IUPACcis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C(=O)C(=O)[O-]
InChIInChI=1S/C11H16O5/c1-10(2)6(8(13)14)4-5-11(10,3)7(12)9(15)16/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)/p-2/t6-,11-/m1/s1
InChIKeyPIJZJDNPYOBFDM-KSBSHMNSSA-L
MW226.23 g/mol
LogP-1.50
Rot. Bonds3

About cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate

cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate (PubChem CID 7054438) has the molecular formula C11H14O5-2 and a molecular weight of 226.23 g/mol. Its IUPAC name is cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate
PubChem CID7054438
Molecular FormulaC11H14O5-2
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Namecis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C(=O)C(=O)[O-]
InChIInChI=1S/C11H16O5/c1-10(2)6(8(13)14)4-5-11(10,3)7(12)9(15)16/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)/p-2/t6-,11-/m1/s1
InChIKeyPIJZJDNPYOBFDM-KSBSHMNSSA-L
XLogP-1.50
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
trans-(1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarbonyl chloride
CID 165352423
1,2,2-trimethylcyclopentane-1,3-dicarbonyl bromide
CID 91003071
(1R)-1,2,2-trimethylcyclopentane-1,3-dicarbonyl chloride
CID 91532547
3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 4675095
trans-(1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 7054090
trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 100933944
trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
CID 6940920
1,2,2-trimethylcyclopentane-1,3-dicarboperoxoic acid
CID 13092881
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate?
The IUPAC name of cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate (CID 7054438) is cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate is CC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C(=O)C(=O)[O-].
What is the InChIKey of cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate?
The InChIKey is PIJZJDNPYOBFDM-KSBSHMNSSA-L. The full InChI is InChI=1S/C11H16O5/c1-10(2)6(8(13)14)4-5-11(10,3)7(12)9(15)16/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)/p-2/t6-,11-/m1/s1.
What are the key properties of cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate?
cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of -1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 7054438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).