ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

C22H31NO5 — CID 45212947

IUPACethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOC)CCCN(CC2=Cc3cc(OC)ccc3OC2)C1
InChIInChI=1S/C22H31NO5/c1-4-27-21(24)22(9-11-25-2)8-5-10-23(16-22)14-17-12-18-13-19(26-3)6-7-20(18)28-15-17/h6-7,12-13H,4-5,8-11,14-16H2,1-3H3
InChIKeyMGLNVGGFNLIOLI-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.15
Rot. Bonds8

About ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate (PubChem CID 45212947) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
PubChem CID45212947
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nameethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOC)CCCN(CC2=Cc3cc(OC)ccc3OC2)C1
InChIInChI=1S/C22H31NO5/c1-4-27-21(24)22(9-11-25-2)8-5-10-23(16-22)14-17-12-18-13-19(26-3)6-7-20(18)28-15-17/h6-7,12-13H,4-5,8-11,14-16H2,1-3H3
InChIKeyMGLNVGGFNLIOLI-UHFFFAOYSA-N
XLogP3.15
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate (CID 45212947) is ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate is CCOC(=O)C1(CCOC)CCCN(CC2=Cc3cc(OC)ccc3OC2)C1.
What is the InChIKey of ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
The InChIKey is MGLNVGGFNLIOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-4-27-21(24)22(9-11-25-2)8-5-10-23(16-22)14-17-12-18-13-19(26-3)6-7-20(18)28-15-17/h6-7,12-13H,4-5,8-11,14-16H2,1-3H3.
What are the key properties of ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 45212947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).