2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile

C12H19N3O2 — CID 128987106

IUPAC2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile
SMILESC[C@@H]1CN(CC#N)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C12H19N3O2/c1-10-8-14(3-2-13)9-11(10)12(16)15-4-6-17-7-5-15/h10-11H,3-9H2,1H3/t10-,11-/m1/s1
InChIKeyCJDXCLLMYITTHN-GHMZBOCLSA-N
MW237.30 g/mol
LogP-0.06
Rot. Bonds2

About 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile

2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile (PubChem CID 128987106) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile
PubChem CID128987106
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile
SMILESC[C@@H]1CN(CC#N)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C12H19N3O2/c1-10-8-14(3-2-13)9-11(10)12(16)15-4-6-17-7-5-15/h10-11H,3-9H2,1H3/t10-,11-/m1/s1
InChIKeyCJDXCLLMYITTHN-GHMZBOCLSA-N
XLogP-0.06
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 112723430
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853
2-morpholin-4-ylacetonitrile;propanoic acid
CID 173114217
(4-methylpyrrolidin-3-yl)-morpholin-4-ylmethanone
CID 63720609
1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126827528
(2-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 79759463
(4-ethylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)cyclopropyl]methanone
CID 109133273
[(3S,4S)-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-methylpyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 128982979
(4-methylpiperidin-1-yl)-[2-(morpholine-4-carbonyl)cyclopropyl]methanone
CID 109132556
[(1R,6R)-6-[(3S,4R)-3,4-dimethylpiperidine-1-carbonyl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone
CID 129430953
[(3S,4S)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-methylpyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 154793507
[(3S,4S)-4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 139014319

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile (CID 128987106) is 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile is C[C@@H]1CN(CC#N)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile?
The InChIKey is CJDXCLLMYITTHN-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10-8-14(3-2-13)9-11(10)12(16)15-4-6-17-7-5-15/h10-11H,3-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile?
2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile has a molecular weight of 237.30 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 128987106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).