trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid

C11H17NO4 — CID 124574972

IUPACtrans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C11H17NO4/c1-6-4-12(5-7(2)16-6)10(13)8-3-9(8)11(14)15/h6-9H,3-5H2,1-2H3,(H,14,15)/t6-,7+,8-,9-/m0/s1
InChIKeyAFYNDCVFCJXMHW-KZVJFYERSA-N
MW227.26 g/mol
LogP0.34
Rot. Bonds2

About trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 124574972) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID124574972
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametrans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C11H17NO4/c1-6-4-12(5-7(2)16-6)10(13)8-3-9(8)11(14)15/h6-9H,3-5H2,1-2H3,(H,14,15)/t6-,7+,8-,9-/m0/s1
InChIKeyAFYNDCVFCJXMHW-KZVJFYERSA-N
XLogP0.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid
CID 102932290
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 98555777
3,4-bis(2,6-dimethylmorpholine-4-carbonyl)cyclopentan-1-one
CID 71857149
cis-(1S,3R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 124552883
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
2,6-dimethylmorpholine-4-carbonyl chloride
CID 19080228
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
6-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 102932297
2-(azocane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792176
trans-(1R,2R)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311543

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid (CID 124574972) is trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid is C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C(=O)O)C[C@H](C)O1.
What is the InChIKey of trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is AFYNDCVFCJXMHW-KZVJFYERSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-4-12(5-7(2)16-6)10(13)8-3-9(8)11(14)15/h6-9H,3-5H2,1-2H3,(H,14,15)/t6-,7+,8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124574972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).