3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one

C18H21NO4 — CID 1070822

IUPAC3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3[C@H](C)CCC[C@H]3C)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-11-6-4-7-12(2)19(11)17(20)14-10-13-8-5-9-15(22-3)16(13)23-18(14)21/h5,8-12H,4,6-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyKHHMKTHXMMEWHB-VXGBXAGGSA-N
MW315.37 g/mol
LogP3.20
Rot. Bonds2

About 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one

3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 1070822) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID1070822
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3[C@H](C)CCC[C@H]3C)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-11-6-4-7-12(2)19(11)17(20)14-10-13-8-5-9-15(22-3)16(13)23-18(14)21/h5,8-12H,4,6-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyKHHMKTHXMMEWHB-VXGBXAGGSA-N
XLogP3.20
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one (CID 1070822) is 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3[C@H](C)CCC[C@H]3C)c(=O)oc12.
What is the InChIKey of 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is KHHMKTHXMMEWHB-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-6-4-7-12(2)19(11)17(20)14-10-13-8-5-9-15(22-3)16(13)23-18(14)21/h5,8-12H,4,6-7H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 315.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 1070822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).