(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane

C16H29NO — CID 10538734

IUPAC(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
SMILESCC[C@H]1CCN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H29NO/c1-5-12-8-9-17-15(12)18-14-10-11(2)6-7-13(14)16(17,3)4/h11-15H,5-10H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyDTBCKEWWZRWBCY-KHMAMNHCSA-N
MW251.41 g/mol
LogP3.66
Rot. Bonds1

About (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane

(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane (PubChem CID 10538734) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane.

Molecular Properties

Compound Name(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
PubChem CID10538734
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
SMILESCC[C@H]1CCN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H29NO/c1-5-12-8-9-17-15(12)18-14-10-11(2)6-7-13(14)16(17,3)4/h11-15H,5-10H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyDTBCKEWWZRWBCY-KHMAMNHCSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3S,5S,9S,12R)-5-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10753264
(3S,6R,8R,10S,13R)-13-ethyl-2,2,6-trimethyl-9-oxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 101079391
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050
(1R,5S,8R,10R,12S,13R,14R,15R)-4,4,8,14-tetramethyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 101018314
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059
(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
CID 53243060
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
CID 11991838
(3S,6R,8R,10S,11R,14S,15R)-12-benzyl-2,2,6,14-tetramethyl-9,13-dioxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 11842799

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
The IUPAC name of (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane (CID 10538734) is (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane.
What is the SMILES notation for (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
The canonical SMILES for (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane is CC[C@H]1CCN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
The InChIKey is DTBCKEWWZRWBCY-KHMAMNHCSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-12-8-9-17-15(12)18-14-10-11(2)6-7-13(14)16(17,3)4/h11-15H,5-10H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane has a molecular weight of 251.41 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane is sourced from PubChem (CID 10538734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).