(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile

C14H14N2O3 — CID 96570106

IUPAC(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile
SMILESCC(=O)c1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1
InChIInChI=1S/C14H14N2O3/c1-10(17)11-2-4-12(5-3-11)14(18)16-6-7-19-9-13(16)8-15/h2-5,13H,6-7,9H2,1H3/t13-/m0/s1
InChIKeyKQCNSJDWHMTQTA-ZDUSSCGKSA-N
MW258.28 g/mol
LogP1.25
Rot. Bonds2

About (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile

(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile (PubChem CID 96570106) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile
PubChem CID96570106
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile
SMILESCC(=O)c1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1
InChIInChI=1S/C14H14N2O3/c1-10(17)11-2-4-12(5-3-11)14(18)16-6-7-19-9-13(16)8-15/h2-5,13H,6-7,9H2,1H3/t13-/m0/s1
InChIKeyKQCNSJDWHMTQTA-ZDUSSCGKSA-N
XLogP1.25
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
CID 96996535
4-(5-chloropyridine-2-carbonyl)morpholine-3-carbonitrile
CID 71980148
4-(3,4-dihydro-2H-pyran-6-carbonyl)morpholine-3-carbonitrile
CID 71854986
4-(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)morpholine-3-carbonitrile
CID 154835926
(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile
CID 125131193
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
CID 97040212
(3R)-4-[(2S)-2-methoxy-2-phenylacetyl]morpholine-3-carbonitrile
CID 97347582
3-cyano-N-(3-methylphenyl)morpholine-4-carboxamide
CID 110190200
N-methyl-4-(4-sulfanylbenzoyl)morpholine-3-carboxamide
CID 107034036
(3R)-4-[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]morpholine-3-carbonitrile
CID 97016775
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile?
The IUPAC name of (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile (CID 96570106) is (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile.
What is the SMILES notation for (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile?
The canonical SMILES for (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile is CC(=O)c1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1.
What is the InChIKey of (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile?
The InChIKey is KQCNSJDWHMTQTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10(17)11-2-4-12(5-3-11)14(18)16-6-7-19-9-13(16)8-15/h2-5,13H,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile?
(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile is sourced from PubChem (CID 96570106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).