ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate

C18H23NO4 — CID 58438895

IUPACethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=Cc3ccc(O)cc3OC2)CC1
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)14-5-7-19(8-6-14)11-13-9-15-3-4-16(20)10-17(15)23-12-13/h3-4,9-10,14,20H,2,5-8,11-12H2,1H3
InChIKeyMHCLVLSENVDOAG-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.44
Rot. Bonds4

About ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 58438895) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
PubChem CID58438895
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nameethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=Cc3ccc(O)cc3OC2)CC1
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)14-5-7-19(8-6-14)11-13-9-15-3-4-16(20)10-17(15)23-12-13/h3-4,9-10,14,20H,2,5-8,11-12H2,1H3
InChIKeyMHCLVLSENVDOAG-UHFFFAOYSA-N
XLogP2.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 89063836
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 58439133
ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 164580260
ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate
CID 126757467
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate
CID 58333085
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 58990541
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate (CID 58438895) is ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=Cc3ccc(O)cc3OC2)CC1.
What is the InChIKey of ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is MHCLVLSENVDOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-18(21)14-5-7-19(8-6-14)11-13-9-15-3-4-16(20)10-17(15)23-12-13/h3-4,9-10,14,20H,2,5-8,11-12H2,1H3.
What are the key properties of ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 58438895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).