methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate

C11H17N3O2 — CID 97319118

IUPACmethyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C11H17N3O2/c1-16-10(15)8-14-6-2-3-9(7-14)11-12-4-5-13-11/h4-5,9H,2-3,6-8H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyVPHGQOSKYRISSM-VIFPVBQESA-N
MW223.28 g/mol
LogP0.76
Rot. Bonds3

About methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate

methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate (PubChem CID 97319118) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
PubChem CID97319118
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C11H17N3O2/c1-16-10(15)8-14-6-2-3-9(7-14)11-12-4-5-13-11/h4-5,9H,2-3,6-8H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyVPHGQOSKYRISSM-VIFPVBQESA-N
XLogP0.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-2-yl)piperidine-1-carboxylic acid
CID 90026172
[3-(1H-imidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110471318
(3S)-N-(3-ethoxy-4-methoxyphenyl)-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 97212513
1-[(4-fluorophenyl)methyl]-3-(1H-imidazol-2-yl)piperidine
CID 75512434
methyl 6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 133448398
3-[2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 70754418
3-(1H-imidazol-2-yl)-N-[(3-methoxy-2-methylphenyl)methyl]piperidine-1-carboxamide
CID 136553406
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 70735417
methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
CID 165429412
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 146123480
3-(1H-imidazol-2-yl)-N-(2-methyl-3-morpholin-4-ylpropyl)piperidine-1-carboxamide
CID 127345387
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]propanamide
CID 124843387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate (CID 97319118) is methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate is COC(=O)CN1CCC[C@H](c2ncc[nH]2)C1.
What is the InChIKey of methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
The InChIKey is VPHGQOSKYRISSM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O2/c1-16-10(15)8-14-6-2-3-9(7-14)11-12-4-5-13-11/h4-5,9H,2-3,6-8H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate has a molecular weight of 223.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 97319118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).