methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate

C17H23NO3 — CID 115880145

IUPACmethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CC2CCOc3ccccc32)C1
InChIInChI=1S/C17H23NO3/c1-20-17(19)14-5-4-9-18(12-14)11-13-8-10-21-16-7-3-2-6-15(13)16/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyAVYGACNQZYEANI-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.44
Rot. Bonds3

About methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate

methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate (PubChem CID 115880145) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
PubChem CID115880145
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namemethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CC2CCOc3ccccc32)C1
InChIInChI=1S/C17H23NO3/c1-20-17(19)14-5-4-9-18(12-14)11-13-8-10-21-16-7-3-2-6-15(13)16/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyAVYGACNQZYEANI-UHFFFAOYSA-N
XLogP2.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(bromomethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
CID 104771438
3-(2-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine
CID 104771448
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]acetic acid
CID 104768932
4-bromo-1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylpiperidine
CID 114682381
methyl 1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidine-2-carboxylate
CID 63184336
methyl 1-(cyclopentylmethyl)piperidine-3-carboxylate
CID 78921285
methyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-2-carboxylate
CID 115536905
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
CID 79037956
methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
CID 115537498
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 114802617
methyl 1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692790

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate (CID 115880145) is methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate is COC(=O)C1CCCN(CC2CCOc3ccccc32)C1.
What is the InChIKey of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate?
The InChIKey is AVYGACNQZYEANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-17(19)14-5-4-9-18(12-14)11-13-8-10-21-16-7-3-2-6-15(13)16/h2-3,6-7,13-14H,4-5,8-12H2,1H3.
What are the key properties of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate?
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 115880145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).