1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H17N3O4 — CID 79676927

IUPAC1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N2CCOC(C#N)C2)C1
InChIInChI=1S/C12H17N3O4/c1-12(10(16)17)2-3-15(8-12)11(18)14-4-5-19-9(6-13)7-14/h9H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyBMPOWVFSMYFRMQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.13
Rot. Bonds1

About 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 79676927) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID79676927
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N2CCOC(C#N)C2)C1
InChIInChI=1S/C12H17N3O4/c1-12(10(16)17)2-3-15(8-12)11(18)14-4-5-19-9(6-13)7-14/h9H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyBMPOWVFSMYFRMQ-UHFFFAOYSA-N
XLogP0.13
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanomorpholine-4-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 79675798
1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 79676543
4-methyl-1-(2-methylmorpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 55177373
1-(2-cyanomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 79675793
1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166354
3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63148214
1-(3-methoxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 103536063
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65282949
4-(2-cyanopropanoyl)morpholine-2-carbonitrile
CID 78996355
1-[4-(dimethylamino)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149105
4-(2-methylcyclopropanecarbonyl)morpholine-2-carbonitrile
CID 78945771
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 79676927) is 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N2CCOC(C#N)C2)C1.
What is the InChIKey of 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BMPOWVFSMYFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(10(16)17)2-3-15(8-12)11(18)14-4-5-19-9(6-13)7-14/h9H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79676927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).