(1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one

C16H19NO2 — CID 15515952

IUPAC(1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one
SMILESCC1(C)OC(=O)N2C[C@H]3[C@H](C[C@@H]3c3ccccc3)[C@H]21
InChIInChI=1S/C16H19NO2/c1-16(2)14-12-8-11(10-6-4-3-5-7-10)13(12)9-17(14)15(18)19-16/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyVRMPKYUSCAUHNX-RQJABVFESA-N
MW257.33 g/mol
LogP3.02
Rot. Bonds1

About (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one

(1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one (PubChem CID 15515952) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one
PubChem CID15515952
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one
SMILESCC1(C)OC(=O)N2C[C@H]3[C@H](C[C@@H]3c3ccccc3)[C@H]21
InChIInChI=1S/C16H19NO2/c1-16(2)14-12-8-11(10-6-4-3-5-7-10)13(12)9-17(14)15(18)19-16/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyVRMPKYUSCAUHNX-RQJABVFESA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one?
The IUPAC name of (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one (CID 15515952) is (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one.
What is the SMILES notation for (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one?
The canonical SMILES for (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one is CC1(C)OC(=O)N2C[C@H]3[C@H](C[C@@H]3c3ccccc3)[C@H]21.
What is the InChIKey of (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one?
The InChIKey is VRMPKYUSCAUHNX-RQJABVFESA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2)14-12-8-11(10-6-4-3-5-7-10)13(12)9-17(14)15(18)19-16/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one?
(1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one has a molecular weight of 257.33 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-10,10-dimethyl-4-phenyl-9-oxa-7-azatricyclo[5.3.0.02,5]decan-8-one is sourced from PubChem (CID 15515952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).