[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate

C22H30N4O5 — CID 58582024

IUPAC[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCCN1CCC(C#N)(NC(=O)[C@H](Cc2ccc(OC)cc2)OC(=O)N2CCOCC2)C1
InChIInChI=1S/C22H30N4O5/c1-3-25-9-8-22(15-23,16-25)24-20(27)19(14-17-4-6-18(29-2)7-5-17)31-21(28)26-10-12-30-13-11-26/h4-7,19H,3,8-14,16H2,1-2H3,(H,24,27)/t19-,22?/m0/s1
InChIKeyKRAGZQOCWJHTDI-YDNXMHBPSA-N
MW430.51 g/mol
LogP1.18
Rot. Bonds7

About [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate

[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate (PubChem CID 58582024) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
PubChem CID58582024
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCCN1CCC(C#N)(NC(=O)[C@H](Cc2ccc(OC)cc2)OC(=O)N2CCOCC2)C1
InChIInChI=1S/C22H30N4O5/c1-3-25-9-8-22(15-23,16-25)24-20(27)19(14-17-4-6-18(29-2)7-5-17)31-21(28)26-10-12-30-13-11-26/h4-7,19H,3,8-14,16H2,1-2H3,(H,24,27)/t19-,22?/m0/s1
InChIKeyKRAGZQOCWJHTDI-YDNXMHBPSA-N
XLogP1.18
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-5-methyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582116
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582013
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-2-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582068
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582067
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
N-[1-[[3-cyano-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260441
N-(4-cyano-1-methylpiperidin-4-yl)-2-(4-methoxyphenyl)acetamide
CID 60968260
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
N-(1-cyanocyclopentyl)-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-methylamino]acetamide
CID 95158339
2-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-morpholin-4-ylethanone
CID 56784565
2-(4-methoxyphenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]acetamide
CID 110285557

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate (CID 58582024) is [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate is CCN1CCC(C#N)(NC(=O)[C@H](Cc2ccc(OC)cc2)OC(=O)N2CCOCC2)C1.
What is the InChIKey of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The InChIKey is KRAGZQOCWJHTDI-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-3-25-9-8-22(15-23,16-25)24-20(27)19(14-17-4-6-18(29-2)7-5-17)31-21(28)26-10-12-30-13-11-26/h4-7,19H,3,8-14,16H2,1-2H3,(H,24,27)/t19-,22?/m0/s1.
What are the key properties of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58582024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).