trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate

C14H22NO4- — CID 6940920

IUPACtrans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)N2CCOCC2)CC[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C14H23NO4/c1-13(2)10(4-5-14(13,3)12(17)18)11(16)15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,17,18)/p-1/t10-,14+/m1/s1
InChIKeyJFHHEQAIXQSHBU-YGRLFVJLSA-M
MW268.33 g/mol
LogP0.04
Rot. Bonds2

About trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate

trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate (PubChem CID 6940920) has the molecular formula C14H22NO4- and a molecular weight of 268.33 g/mol. Its IUPAC name is trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
PubChem CID6940920
Molecular FormulaC14H22NO4-
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Nametrans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)N2CCOCC2)CC[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C14H23NO4/c1-13(2)10(4-5-14(13,3)12(17)18)11(16)15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,17,18)/p-1/t10-,14+/m1/s1
InChIKeyJFHHEQAIXQSHBU-YGRLFVJLSA-M
XLogP0.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate
CID 6940936
2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 5085118
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 769339
1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 3151272
cis-(1R,3R)-3-(2,3-dihydroindole-1-carbonyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6927392
[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
(4-amino-2,2,3-trimethylcyclohexyl)-(1,4-oxazepan-4-yl)methanone
CID 102628805
morpholin-4-yl(oxetan-2-yl)methanone
CID 130874953

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate (CID 6940920) is trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate is CC1(C)[C@@H](C(=O)N2CCOCC2)CC[C@@]1(C)C(=O)[O-].
What is the InChIKey of trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate?
The InChIKey is JFHHEQAIXQSHBU-YGRLFVJLSA-M. The full InChI is InChI=1S/C14H23NO4/c1-13(2)10(4-5-14(13,3)12(17)18)11(16)15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,17,18)/p-1/t10-,14+/m1/s1.
What are the key properties of trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate?
trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 6940920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).