methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate

C18H21N3O3 — CID 97238831

IUPACmethyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cn3ccccc3c2C#N)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18(23)17(22)13-5-8-20(9-6-13)11-14-12-21-7-3-2-4-16(21)15(14)10-19/h2-4,7,12-13,17,22H,5-6,8-9,11H2,1H3/t17-/m0/s1
InChIKeyGFRHIQIHQNPWQW-KRWDZBQOSA-N
MW327.38 g/mol
LogP1.56
Rot. Bonds4

About methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 97238831) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID97238831
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cn3ccccc3c2C#N)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18(23)17(22)13-5-8-20(9-6-13)11-14-12-21-7-3-2-4-16(21)15(14)10-19/h2-4,7,12-13,17,22H,5-6,8-9,11H2,1H3/t17-/m0/s1
InChIKeyGFRHIQIHQNPWQW-KRWDZBQOSA-N
XLogP1.56
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate with MolForge

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Related Compounds

ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
CID 51322364
2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 62653943
2-[4-[(1-cyanoindolizin-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 134045205
2-[(4-amino-3-methylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 79867743
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 98763904
(2R)-1-[(1-cyanoindolizin-2-yl)methyl]piperidine-2-carboxamide
CID 94017899
ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
CID 64580122
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24674723
2-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 78877289
methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 99833623
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 42933944

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate (CID 97238831) is methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)C1CCN(Cc2cn3ccccc3c2C#N)CC1.
What is the InChIKey of methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is GFRHIQIHQNPWQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18(23)17(22)13-5-8-20(9-6-13)11-14-12-21-7-3-2-4-16(21)15(14)10-19/h2-4,7,12-13,17,22H,5-6,8-9,11H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 327.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 97238831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).