cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate

C13H24O3 — CID 101191398

IUPACcis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(C)(C)[C@]1(O)C(C)C
InChIInChI=1S/C13H24O3/c1-6-16-11(14)10-7-8-12(4,5)13(10,15)9(2)3/h9-10,15H,6-8H2,1-5H3/t10-,13+/m1/s1
InChIKeyJYGHIFHMADPEON-MFKMUULPSA-N
MW228.33 g/mol
LogP2.37
Rot. Bonds3

About cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate

cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 101191398) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate
PubChem CID101191398
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namecis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(C)(C)[C@]1(O)C(C)C
InChIInChI=1S/C13H24O3/c1-6-16-11(14)10-7-8-12(4,5)13(10,15)9(2)3/h9-10,15H,6-8H2,1-5H3/t10-,13+/m1/s1
InChIKeyJYGHIFHMADPEON-MFKMUULPSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclopentanehexanoic acid, beta-hydroxy-beta,2,2,3-tetramethyl-, sodium salt
CID 23693338
4-Cyclopentyl-2-(hexoxymethyl)butanoic acid
CID 156011135
3-[2-(Fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
CID 154714874
trans-ethyl (1S,2S)-2-hydroxy-2,3,3-trimethylcyclopentane-1-carboxylate
CID 11481072
ethyl (1R,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 15807768
trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
CID 101191395
ethyl (1R,2S,5S)-2-ethyl-5-hydroxycyclopentane-1-carboxylate
CID 134968418
Ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
Ethyl 2-(2,2,3-trimethylcyclopentyl)acetate
CID 53804765
Ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate
CID 13296556
2-Carbethoxy-1-methyl-2-isopropylcyclopentanol
CID 13717262
(5R,9R)-9-hydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 11816104

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate (CID 101191398) is cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate is CCOC(=O)[C@H]1CCC(C)(C)[C@]1(O)C(C)C.
What is the InChIKey of cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is JYGHIFHMADPEON-MFKMUULPSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-16-11(14)10-7-8-12(4,5)13(10,15)9(2)3/h9-10,15H,6-8H2,1-5H3/t10-,13+/m1/s1.
What are the key properties of cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate?
cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-hydroxy-3,3-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 101191398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).