methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate

C7H10O3 — CID 130907074

IUPACmethyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H]1CO
InChIInChI=1S/C7H10O3/c1-10-7(9)6-3-2-5(6)4-8/h2-3,5-6,8H,4H2,1H3/t5-,6-/m1/s1
InChIKeyRYKROXIGTFXYHH-PHDIDXHHSA-N
MW142.15 g/mol
LogP-0.05
Rot. Bonds2

About methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate

methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate (PubChem CID 130907074) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate
PubChem CID130907074
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H]1CO
InChIInChI=1S/C7H10O3/c1-10-7(9)6-3-2-5(6)4-8/h2-3,5-6,8H,4H2,1H3/t5-,6-/m1/s1
InChIKeyRYKROXIGTFXYHH-PHDIDXHHSA-N
XLogP-0.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid
CID 55301043
Ethyl 3-(hydroxymethyl)pent-4-enoate
CID 134853061
[Hydroxy-[4-[hydroxy(oxoniumylidene)methyl]cyclobut-2-en-1-yl]methylidene]oxidanium
CID 134898092
(1R,4S)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 13931697
(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 21628858
ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate
CID 10536598
Methyl-4-hydroxy-3-vinylbutyrate
CID 18918398
(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 45084877
2-(2-Hydroxyethyl)but-3-enoic acid
CID 54339162
2-(2-Hydroxyethyl)hex-3-enoic acid
CID 54442770
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate (CID 130907074) is methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate is COC(=O)[C@@H]1C=C[C@@H]1CO.
What is the InChIKey of methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate?
The InChIKey is RYKROXIGTFXYHH-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H10O3/c1-10-7(9)6-3-2-5(6)4-8/h2-3,5-6,8H,4H2,1H3/t5-,6-/m1/s1.
What are the key properties of methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate?
methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate has a molecular weight of 142.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 130907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).