trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate

C20H33NO2S — CID 10641698

IUPACtrans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CCCC=C(C)C)CCC[C@H]1CC(=S)N1CCCC1
InChIInChI=1S/C20H33NO2S/c1-16(2)9-4-5-11-20(19(22)23-3)12-8-10-17(20)15-18(24)21-13-6-7-14-21/h9,17H,4-8,10-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyCUACXAWKVFNJEJ-PXNSSMCTSA-N
MW351.56 g/mol
LogP4.90
Rot. Bonds7

About trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate

trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate (PubChem CID 10641698) has the molecular formula C20H33NO2S and a molecular weight of 351.56 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate
PubChem CID10641698
Molecular FormulaC20H33NO2S
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Nametrans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CCCC=C(C)C)CCC[C@H]1CC(=S)N1CCCC1
InChIInChI=1S/C20H33NO2S/c1-16(2)9-4-5-11-20(19(22)23-3)12-8-10-17(20)15-18(24)21-13-6-7-14-21/h9,17H,4-8,10-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyCUACXAWKVFNJEJ-PXNSSMCTSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-1-[(Z)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10616800
trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10664541
trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10760260

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate (CID 10641698) is trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate is COC(=O)[C@@]1(CCCC=C(C)C)CCC[C@H]1CC(=S)N1CCCC1.
What is the InChIKey of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate?
The InChIKey is CUACXAWKVFNJEJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H33NO2S/c1-16(2)9-4-5-11-20(19(22)23-3)12-8-10-17(20)15-18(24)21-13-6-7-14-21/h9,17H,4-8,10-15H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate?
trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate has a molecular weight of 351.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10641698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).