trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate

C14H23NO3 — CID 68977191

IUPACtrans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1N1CC(C)CC1=O
InChIInChI=1S/C14H23NO3/c1-3-18-14(17)11-6-4-5-7-12(11)15-9-10(2)8-13(15)16/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyGQPJAGNVKOHMOV-RAMGSTBQSA-N
MW253.34 g/mol
LogP1.98
Rot. Bonds3

About trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate

trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 68977191) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
PubChem CID68977191
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametrans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1N1CC(C)CC1=O
InChIInChI=1S/C14H23NO3/c1-3-18-14(17)11-6-4-5-7-12(11)15-9-10(2)8-13(15)16/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyGQPJAGNVKOHMOV-RAMGSTBQSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
1-(2-aminocyclohexyl)-4-methylpyrrolidin-2-one
CID 67105616
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 124856389
(4S)-1-cyclohexyl-4-methylpyrrolidin-2-one
CID 163909402
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate (CID 68977191) is trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@@H]1N1CC(C)CC1=O.
What is the InChIKey of trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is GQPJAGNVKOHMOV-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-18-14(17)11-6-4-5-7-12(11)15-9-10(2)8-13(15)16/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate?
trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 68977191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).