ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate

C19H23NO4 — CID 2468520

IUPACethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc(=O)oc3cc(C)ccc23)C1
InChIInChI=1S/C19H23NO4/c1-3-23-19(22)14-5-4-8-20(11-14)12-15-10-18(21)24-17-9-13(2)6-7-16(15)17/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyRQUFURMLKMNLCW-CQSZACIVSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds4

About ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 2468520) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
PubChem CID2468520
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc(=O)oc3cc(C)ccc23)C1
InChIInChI=1S/C19H23NO4/c1-3-23-19(22)14-5-4-8-20(11-14)12-15-10-18(21)24-17-9-13(2)6-7-16(15)17/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyRQUFURMLKMNLCW-CQSZACIVSA-N
XLogP2.88
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
CID 81338545
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate
CID 94828161

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate (CID 2468520) is ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cc(=O)oc3cc(C)ccc23)C1.
What is the InChIKey of ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is RQUFURMLKMNLCW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-23-19(22)14-5-4-8-20(11-14)12-15-10-18(21)24-17-9-13(2)6-7-16(15)17/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2468520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).