methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate

C19H26N2O4 — CID 167926401

IUPACmethyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(C(C)NC(=O)c2cccc3c2COCC3)C1
InChIInChI=1S/C19H26N2O4/c1-13(15-6-4-9-21(11-15)19(23)24-2)20-18(22)16-7-3-5-14-8-10-25-12-17(14)16/h3,5,7,13,15H,4,6,8-12H2,1-2H3,(H,20,22)
InChIKeyZGYJUXZOPFQTSV-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate

methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate (PubChem CID 167926401) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate
PubChem CID167926401
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(C(C)NC(=O)c2cccc3c2COCC3)C1
InChIInChI=1S/C19H26N2O4/c1-13(15-6-4-9-21(11-15)19(23)24-2)20-18(22)16-7-3-5-14-8-10-25-12-17(14)16/h3,5,7,13,15H,4,6,8-12H2,1-2H3,(H,20,22)
InChIKeyZGYJUXZOPFQTSV-UHFFFAOYSA-N
XLogP2.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-(methylamino)ethyl]piperidine-1-carboxylate
CID 83880752
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
CID 95320381
methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
CID 96516984
methyl 3-butan-2-ylpiperidine-1-carboxylate
CID 171824675
1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid
CID 154798587
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
CID 165495757
methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 95158874
tert-butyl (3R)-3-[(1R)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-1-carboxylate
CID 97316230
tert-butyl (3R)-3-[(1S)-1-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 97211702
N-(1-cyclopentylethyl)-3-hydroxy-2-methylbenzamide
CID 82828967
methyl 3-(1-thiophen-2-ylethylamino)piperidine-1-carboxylate
CID 84588214
N-[(1R)-1-cyclohexylethyl]-2-(propan-2-ylamino)benzamide
CID 81389065

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate (CID 167926401) is methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate is COC(=O)N1CCCC(C(C)NC(=O)c2cccc3c2COCC3)C1.
What is the InChIKey of methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is ZGYJUXZOPFQTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(15-6-4-9-21(11-15)19(23)24-2)20-18(22)16-7-3-5-14-8-10-25-12-17(14)16/h3,5,7,13,15H,4,6,8-12H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate?
methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3,4-dihydro-1H-isochromene-8-carbonylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167926401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).