methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate

C19H21N3O3 — CID 99823653

IUPACmethyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2cccn2Cc2ccccc2C#N)CCO1
InChIInChI=1S/C19H21N3O3/c1-24-19(23)18-14-21(9-10-25-18)13-17-7-4-8-22(17)12-16-6-3-2-5-15(16)11-20/h2-8,18H,9-10,12-14H2,1H3/t18-/m1/s1
InChIKeyBYQKLKMOGJPGGF-GOSISDBHSA-N
MW339.40 g/mol
LogP1.78
Rot. Bonds5

About methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate

methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate (PubChem CID 99823653) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate
PubChem CID99823653
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2cccn2Cc2ccccc2C#N)CCO1
InChIInChI=1S/C19H21N3O3/c1-24-19(23)18-14-21(9-10-25-18)13-17-7-4-8-22(17)12-16-6-3-2-5-15(16)11-20/h2-8,18H,9-10,12-14H2,1H3/t18-/m1/s1
InChIKeyBYQKLKMOGJPGGF-GOSISDBHSA-N
XLogP1.78
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]piperidin-3-yl]acetamide
CID 129400219
methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzonitrile
CID 79833363
methyl 2-[4-[(3-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 103886154
methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
CID 97159017
methyl 4-(4-phenylbutyl)morpholine-2-carboxylate
CID 114334492
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 78926417
methyl 4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine-2-carboxylate
CID 78925869
methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
methyl 4-(3-phenoxypropyl)morpholine-2-carboxylate
CID 78926387

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate (CID 99823653) is methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate is COC(=O)[C@H]1CN(Cc2cccn2Cc2ccccc2C#N)CCO1.
What is the InChIKey of methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate?
The InChIKey is BYQKLKMOGJPGGF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-19(23)18-14-21(9-10-25-18)13-17-7-4-8-22(17)12-16-6-3-2-5-15(16)11-20/h2-8,18H,9-10,12-14H2,1H3/t18-/m1/s1.
What are the key properties of methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate?
methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[1-[(2-cyanophenyl)methyl]pyrrol-2-yl]methyl]morpholine-2-carboxylate is sourced from PubChem (CID 99823653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).