cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid

C12H20O4 — CID 118566012

IUPACcis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1CC(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-7-5-8(10(13)14)9(6-7)11(15)16-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)/t7-,8+,9?/m0/s1
InChIKeyORTTWXBOPRNYNZ-ZQTLJVIJSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds2

About cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid

cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid (PubChem CID 118566012) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
PubChem CID118566012
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1CC(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-7-5-8(10(13)14)9(6-7)11(15)16-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)/t7-,8+,9?/m0/s1
InChIKeyORTTWXBOPRNYNZ-ZQTLJVIJSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
cis-(1R,4S)-4-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 146437976
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
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
CID 138570703
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-[(2-methylpropan-2-yl)oxycarbonyl]-1-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 141383092
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid (CID 118566012) is cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid is C[C@@H]1CC(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is ORTTWXBOPRNYNZ-ZQTLJVIJSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-5-8(10(13)14)9(6-7)11(15)16-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)/t7-,8+,9?/m0/s1.
What are the key properties of cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118566012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).