methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate

C13H21N3O2 — CID 58990410

IUPACmethyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)N1CCC(C)CC1
InChIInChI=1S/C13H21N3O2/c1-10-3-5-16(6-4-10)12(13(17)18-2)7-11-8-14-9-15-11/h8-10,12H,3-7H2,1-2H3,(H,14,15)
InChIKeyFGHNNJPNKCSBPX-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate

methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate (PubChem CID 58990410) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate
PubChem CID58990410
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)N1CCC(C)CC1
InChIInChI=1S/C13H21N3O2/c1-10-3-5-16(6-4-10)12(13(17)18-2)7-11-8-14-9-15-11/h8-10,12H,3-7H2,1-2H3,(H,14,15)
InChIKeyFGHNNJPNKCSBPX-UHFFFAOYSA-N
XLogP1.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate
CID 23245054
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate
CID 18801785
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
CID 174342362
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate (CID 58990410) is methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate is COC(=O)C(Cc1cnc[nH]1)N1CCC(C)CC1.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate?
The InChIKey is FGHNNJPNKCSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-3-5-16(6-4-10)12(13(17)18-2)7-11-8-14-9-15-11/h8-10,12H,3-7H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate?
methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate is sourced from PubChem (CID 58990410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).